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2D Structure
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

2D Structure

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 Weight 542.5 g/mol
Molecular Formula C30H22O10
XLogP34
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count0
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area182
Heavy Atom Count40
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1