[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate

C29H44O6 — CID 162889029

IUPAC[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C(=O)C=C1[C@@H]3CC[C@H]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1
InChIKeyRMENLPCGRPPGAV-WKNPKPNOSA-N
MW488.67 g/mol
LogP4.12
Rot. Bonds6

About [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate

[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 162889029) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID162889029
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C(=O)C=C1[C@@H]3CC[C@H]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1
InChIKeyRMENLPCGRPPGAV-WKNPKPNOSA-N
XLogP4.12
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 162889029) is [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C(=O)C=C1[C@@H]3CC[C@H]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is RMENLPCGRPPGAV-WKNPKPNOSA-N. The full InChI is InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1.
What are the key properties of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 162889029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).