7-Hydroxystaurosporine

Synopsis, Chemistry

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Also known as: Ucn-02, Chembl574737, 121569-61-7, Ucn 02, Kw-2401, Ucn01

Molecular Formula

C₂₈H₂₆N₄O₄

Molecular Weight

482.5 g/mol

InChI Key

PBCZSGKMGDDXIJ-KRUBCLEUSA-N

(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1,.0,.0,.0,.0,.0,]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one is a natural product found in Streptomyces with data available.

1 2D Structure

7-Hydroxystaurosporine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

2.1.2 InChI

InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1

2.1.3 InChI Key

PBCZSGKMGDDXIJ-KRUBCLEUSA-N

2.1.4 Canonical SMILES

CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC

2.1.5 Isomeric SMILES

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)NC)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 7-epi-hydroxystaurosporine

2. 7-hydroxy-staurosporine

3. 7-hydroxystaurosporine

4. 8,12-epoxy-1h,8h-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)triinden-1-one, 2,3,9,10,11,12-hexahydro-3-hydroxy-9-methoxy-8-methyl-10-(methylamino)-

5. Ucn 01

6. Ucn 02

7. Ucn-02

2.2.2 Depositor-Supplied Synonyms

1. Ucn-02

2. Chembl574737

3. 121569-61-7

4. Ucn 02

5. Kw-2401

6. Ucn01

7. Schembl16946789

8. Dtxsid60923867

9. Hms3229l19

10. Bdbm50280450

11. Nsc800958

12. Zinc33901069

13. Nsc-800958

14. Ncgc00346827-02

15. Ucn-01, >=97% (hplc), Powder

16. 8,12-epoxy-1h,8h-2,7b,12a-triazadibenzo(a,g)cyclonona(cde)trinden-1-one, 2,3,9,10,11,12-hexahydro-3-hydroxy-9-methoxy-8-methyl-10-(methylamino)-

17. 9,13-epoxy-1h,9h-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazon-1-one, 2,3,10,11,12,13-hexahydro-3-hydroxy-10-methoxy-9-methyl-11-(methylamino)-, (3-alpha,9-alpha,10-beta,11-beta,13-alpha)-

18. Hy-108262

19. Cs-0027882

20. (2s,3r,4r,6r,18s)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

21. 18-hydroxy-3-methoxy-2-methyl-4-methylamino-(2r,3s,4s,6s)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

22. 8-methoxy-9-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5h,14h-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-14,16-diol

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₆N₄O₄
Molecular Weight	482.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	482.19540532 g/mol
Monoisotopic Mass	482.19540532 g/mol
Topological Polar Surface Area	89.7 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	935
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1