3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one

C23H30O4 — CID 101288258

IUPAC3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
SMILESC=C1[C@@H](C2=CC(=O)OC2)CC[C@@]2(O)[C@@H]1C[C@H]1[C@H]2CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-17(14-9-21(25)27-12-14)6-8-23(26)18-4-3-15-10-16(24)5-7-22(15,2)20(18)11-19(13)23/h9,15,17-20,26H,1,3-8,10-12H2,2H3/t15-,17+,18-,19-,20+,22+,23+/m1/s1
InChIKeyCMODHLIXTAXNEA-MSFQIWJQSA-N
MW370.49 g/mol
LogP3.59
Rot. Bonds1

About 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one

3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one (PubChem CID 101288258) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
PubChem CID101288258
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
SMILESC=C1[C@@H](C2=CC(=O)OC2)CC[C@@]2(O)[C@@H]1C[C@H]1[C@H]2CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-17(14-9-21(25)27-12-14)6-8-23(26)18-4-3-15-10-16(24)5-7-22(15,2)20(18)11-19(13)23/h9,15,17-20,26H,1,3-8,10-12H2,2H3/t15-,17+,18-,19-,20+,22+,23+/m1/s1
InChIKeyCMODHLIXTAXNEA-MSFQIWJQSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70073891
3-[(9R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262727
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124897612
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 134692750
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99565307
3-[(3S,5R,8R,9S,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70044206
3-(3-amino-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 21027066
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
3-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
[[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 124905514
[(E)-[(5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 163077001

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one?
The IUPAC name of 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one (CID 101288258) is 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one is C=C1[C@@H](C2=CC(=O)OC2)CC[C@@]2(O)[C@@H]1C[C@H]1[C@H]2CC[C@@H]2CC(=O)CC[C@@]21C.
What is the InChIKey of 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one?
The InChIKey is CMODHLIXTAXNEA-MSFQIWJQSA-N. The full InChI is InChI=1S/C23H30O4/c1-13-17(14-9-21(25)27-12-14)6-8-23(26)18-4-3-15-10-16(24)5-7-22(15,2)20(18)11-19(13)23/h9,15,17-20,26H,1,3-8,10-12H2,2H3/t15-,17+,18-,19-,20+,22+,23+/m1/s1.
What are the key properties of 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one?
3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one has a molecular weight of 370.49 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one is sourced from PubChem (CID 101288258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).