(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C30H39NO3 — CID 67646887

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)(NC(=O)C1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C=C1C(=O)O)c1ccccc1
InChIInChI=1S/C30H39NO3/c1-28(2,19-9-6-5-7-10-19)31-26(32)23-18-30(4)20(17-22(23)27(33)34)12-13-21-24-11-8-15-29(24,3)16-14-25(21)30/h5-7,9-10,12,17,21,23-25H,8,11,13-16,18H2,1-4H3,(H,31,32)(H,33,34)/t21-,23?,24-,25-,29-,30-/m0/s1
InChIKeyKGARMWKEAAQGBT-DBNCWGKCSA-N
MW461.65 g/mol
LogP6.24
Rot. Bonds4

About (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67646887) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID67646887
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)(NC(=O)C1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C=C1C(=O)O)c1ccccc1
InChIInChI=1S/C30H39NO3/c1-28(2,19-9-6-5-7-10-19)31-26(32)23-18-30(4)20(17-22(23)27(33)34)12-13-21-24-11-8-15-29(24,3)16-14-25(21)30/h5-7,9-10,12,17,21,23-25H,8,11,13-16,18H2,1-4H3,(H,31,32)(H,33,34)/t21-,23?,24-,25-,29-,30-/m0/s1
InChIKeyKGARMWKEAAQGBT-DBNCWGKCSA-N
XLogP6.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 67646887) is (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)(NC(=O)C1C[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C=C1C(=O)O)c1ccccc1.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is KGARMWKEAAQGBT-DBNCWGKCSA-N. The full InChI is InChI=1S/C30H39NO3/c1-28(2,19-9-6-5-7-10-19)31-26(32)23-18-30(4)20(17-22(23)27(33)34)12-13-21-24-11-8-15-29(24,3)16-14-25(21)30/h5-7,9-10,12,17,21,23-25H,8,11,13-16,18H2,1-4H3,(H,31,32)(H,33,34)/t21-,23?,24-,25-,29-,30-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 461.65 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-2-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67646887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).