[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate

C29H43NO3 — CID 25424893

IUPAC[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C29H43NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h7,9,22-23,25-26H,4-6,8,10-19H2,1-3H3/t22-,23+,25+,26+,28-,29+/m0/s1
InChIKeyGFSADSWYLWESJW-ZDWGSTEKSA-N
MW453.67 g/mol
LogP5.86
Rot. Bonds5

About [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate

[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate (PubChem CID 25424893) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
PubChem CID25424893
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
SMILESCC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C29H43NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h7,9,22-23,25-26H,4-6,8,10-19H2,1-3H3/t22-,23+,25+,26+,28-,29+/m0/s1
InChIKeyGFSADSWYLWESJW-ZDWGSTEKSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate with MolForge

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Related Compounds

[(10R,13S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 135639135
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 99569014
[(3R,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 99569015
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
CID 3790102
[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 7079289
[(3R,5S,8R,9S,10S,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 124900884
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 11874089
[(3R,8S,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 124899295
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 101032843

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate?
The IUPAC name of [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate (CID 25424893) is [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate?
The canonical SMILES for [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate is CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate?
The InChIKey is GFSADSWYLWESJW-ZDWGSTEKSA-N. The full InChI is InChI=1S/C29H43NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h7,9,22-23,25-26H,4-6,8,10-19H2,1-3H3/t22-,23+,25+,26+,28-,29+/m0/s1.
What are the key properties of [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate?
[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate has a molecular weight of 453.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 25424893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).