[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H43NO3 — CID 102018215

IUPAC[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)N[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C31H43NO3/c1-20(18-22-8-6-5-7-9-22)32-29(34)28-13-12-26-25-11-10-23-19-24(35-21(2)33)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-9,19-20,24-28H,10-18H2,1-4H3,(H,32,34)/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeyLRBJVLNGPCHEOH-MAPNOPJHSA-N
MW477.69 g/mol
LogP6.24
Rot. Bonds5

About [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102018215) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102018215
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)N[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C31H43NO3/c1-20(18-22-8-6-5-7-9-22)32-29(34)28-13-12-26-25-11-10-23-19-24(35-21(2)33)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-9,19-20,24-28H,10-18H2,1-4H3,(H,32,34)/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeyLRBJVLNGPCHEOH-MAPNOPJHSA-N
XLogP6.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

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[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 102018215) is [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)N[C@H](C)Cc5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LRBJVLNGPCHEOH-MAPNOPJHSA-N. The full InChI is InChI=1S/C31H43NO3/c1-20(18-22-8-6-5-7-9-22)32-29(34)28-13-12-26-25-11-10-23-19-24(35-21(2)33)14-16-30(23,3)27(25)15-17-31(26,28)4/h5-9,19-20,24-28H,10-18H2,1-4H3,(H,32,34)/t20-,24+,25+,26+,27+,28-,30+,31+/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 477.69 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102018215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).