(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one

C28H40O6 — CID 162885618

IUPAC(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one
SMILESC[C@H]1C[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H40O6/c1-14-12-23(34-25(32)15(14)2)28(5,33)21-8-6-16-24-17(10-11-26(16,21)3)27(4)18(13-20(24)30)19(29)7-9-22(27)31/h7,9,13-17,19-21,23-24,29-30,33H,6,8,10-12H2,1-5H3/t14-,15+,16-,17-,19-,20-,21-,23-,24-,26-,27+,28+/m0/s1
InChIKeyCGYUTYKMMISEJC-OQZNIFLVSA-N
MW472.62 g/mol
LogP3.19
Rot. Bonds2

About (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one

(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one (PubChem CID 162885618) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one
PubChem CID162885618
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one
SMILESC[C@H]1C[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H40O6/c1-14-12-23(34-25(32)15(14)2)28(5,33)21-8-6-16-24-17(10-11-26(16,21)3)27(4)18(13-20(24)30)19(29)7-9-22(27)31/h7,9,13-17,19-21,23-24,29-30,33H,6,8,10-12H2,1-5H3/t14-,15+,16-,17-,19-,20-,21-,23-,24-,26-,27+,28+/m0/s1
InChIKeyCGYUTYKMMISEJC-OQZNIFLVSA-N
XLogP3.19
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one?
The IUPAC name of (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one (CID 162885618) is (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one is C[C@H]1C[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one?
The InChIKey is CGYUTYKMMISEJC-OQZNIFLVSA-N. The full InChI is InChI=1S/C28H40O6/c1-14-12-23(34-25(32)15(14)2)28(5,33)21-8-6-16-24-17(10-11-26(16,21)3)27(4)18(13-20(24)30)19(29)7-9-22(27)31/h7,9,13-17,19-21,23-24,29-30,33H,6,8,10-12H2,1-5H3/t14-,15+,16-,17-,19-,20-,21-,23-,24-,26-,27+,28+/m0/s1.
What are the key properties of (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one?
(3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one has a molecular weight of 472.62 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-6-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one is sourced from PubChem (CID 162885618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).