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Also known as: Rubellin b, (+)-, 88b20hyo95, Unii-88b20hyo95, 102349-31-5, Benzo(e)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15h)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5cr,8r,8as,15s,15as)-rel-(+)-, (1s,17r,20r,21s,30s)-5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

Molecular Formula

C₃₀H₂₂O₁₀

Molecular Weight

542.5 g/mol

InChI Key

KHJHNXVDMFGVEP-PJQIVZKYSA-N

FDA UNII

88B20HYO95

Rubellin B has been reported in Mycosphaerella rubella with data available.

1 2D Structure

Rubellin B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,17R,20R,21S,30S)-5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

2.1.2 InChI

InChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28-16(33)3-2-13-19-11(9-30(13,28)27(12)38)8-18(35)23-24(19)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3/t13-,16-,27+,28-,30+/m1/s1

2.1.3 InChI Key

KHJHNXVDMFGVEP-PJQIVZKYSA-N

2.2 Other Identifiers

2.2.1 UNII

88B20HYO95

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Rubellin B, (+)-

2. 88b20hyo95

3. Unii-88b20hyo95

4. 102349-31-5

5. Benzo(e)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15h)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5cr,8r,8as,15s,15as)-rel-(+)-

6. (1s,17r,20r,21s,30s)-5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

7. Benzo(e)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15h)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5c.alpha.,8.beta.,8a.alpha.,15.alpha.,15as*)-(+)-

8. Benzo(e)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15h)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5calpha,8beta,8aalpha,15alpha,15as*)-(+)-

9. (1s,17r,20r,21s,30s)-5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo(15.13.0.01,21.03,16.06,15.08,13.024,29)triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione

10. Refchem:180153

11. Chebi:222750

12. Q27269913

2.4 Create Date

2016-05-19

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₂₂O₁₀
Molecular Weight	542.5 g/mol
XLogP3	4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	0
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	182
Heavy Atom Count	40
Formal Charge	0
Complexity	1140
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

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