[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate

C31H50O5 — CID 22212977

IUPAC[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
SMILESCC(=O)OCC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O5/c1-19(18-35-21(3)32)7-12-29(34)20(2)26-10-11-27-25-9-8-23-17-24(36-22(4)33)13-15-30(23,5)28(25)14-16-31(26,27)6/h19-20,23-28H,7-18H2,1-6H3/t19?,20-,23?,24?,25-,26+,27-,28-,30-,31+/m0/s1
InChIKeyCNDJSMMNNLHLPQ-YUXLNDSLSA-N
MW502.74 g/mol
LogP6.76
Rot. Bonds8

About [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate

[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate (PubChem CID 22212977) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate.

Molecular Properties

Compound Name[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
PubChem CID22212977
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
SMILESCC(=O)OCC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O5/c1-19(18-35-21(3)32)7-12-29(34)20(2)26-10-11-27-25-9-8-23-17-24(36-22(4)33)13-15-30(23,5)28(25)14-16-31(26,27)6/h19-20,23-28H,7-18H2,1-6H3/t19?,20-,23?,24?,25-,26+,27-,28-,30-,31+/m0/s1
InChIKeyCNDJSMMNNLHLPQ-YUXLNDSLSA-N
XLogP6.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate with MolForge

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Related Compounds

[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 57373785
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70183191
3-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-2-methylpropanoic acid
CID 102214669
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate?
The IUPAC name of [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate (CID 22212977) is [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate.
What is the SMILES notation for [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate?
The canonical SMILES for [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate is CC(=O)OCC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate?
The InChIKey is CNDJSMMNNLHLPQ-YUXLNDSLSA-N. The full InChI is InChI=1S/C31H50O5/c1-19(18-35-21(3)32)7-12-29(34)20(2)26-10-11-27-25-9-8-23-17-24(36-22(4)33)13-15-30(23,5)28(25)14-16-31(26,27)6/h19-20,23-28H,7-18H2,1-6H3/t19?,20-,23?,24?,25-,26+,27-,28-,30-,31+/m0/s1.
What are the key properties of [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate?
[(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate has a molecular weight of 502.74 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[(8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate is sourced from PubChem (CID 22212977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).