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

C28H40O5 — CID 155559067

IUPAC(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-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=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H40O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)21-10-9-18-24-19(11-12-26(18,21)3)27(4)17(14-20(24)29)7-6-8-22(27)30/h6,8,14-16,18-21,23-24,29,32H,7,9-13H2,1-5H3/t15-,16+,18-,19-,20+,21-,23+,24-,26-,27-,28+/m0/s1
InChIKeyYEPXUIIRIHRSJQ-SRCMXEEUSA-N
MW456.62 g/mol
LogP4.22
Rot. Bonds2

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

(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one (PubChem CID 155559067) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
PubChem CID155559067
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-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=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C
InChIInChI=1S/C28H40O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)21-10-9-18-24-19(11-12-26(18,21)3)27(4)17(14-20(24)29)7-6-8-22(27)30/h6,8,14-16,18-21,23-24,29,32H,7,9-13H2,1-5H3/t15-,16+,18-,19-,20+,21-,23+,24-,26-,27-,28+/m0/s1
InChIKeyYEPXUIIRIHRSJQ-SRCMXEEUSA-N
XLogP4.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one?
The IUPAC name of (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one (CID 155559067) is (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-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=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one?
The InChIKey is YEPXUIIRIHRSJQ-SRCMXEEUSA-N. The full InChI is InChI=1S/C28H40O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)21-10-9-18-24-19(11-12-26(18,21)3)27(4)17(14-20(24)29)7-6-8-22(27)30/h6,8,14-16,18-21,23-24,29,32H,7,9-13H2,1-5H3/t15-,16+,18-,19-,20+,21-,23+,24-,26-,27-,28+/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one?
(3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one has a molecular weight of 456.62 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one is sourced from PubChem (CID 155559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).