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

C27H39NO — CID 146659797

IUPAC(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=N\c1ccccc1)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C27H39NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,19,21-25,29H,9-17H2,1-3H3/b28-18+/t19-,21+,22?,23-,24-,25?,26-,27-/m1/s1
InChIKeyDQEGTMBIRNNOFX-WBJFZCQASA-N
MW393.62 g/mol
LogP6.80
Rot. Bonds2

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

(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146659797) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146659797
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C(=N\c1ccccc1)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C27H39NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,19,21-25,29H,9-17H2,1-3H3/b28-18+/t19-,21+,22?,23-,24-,25?,26-,27-/m1/s1
InChIKeyDQEGTMBIRNNOFX-WBJFZCQASA-N
XLogP6.80
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146659797) is (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=N\c1ccccc1)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DQEGTMBIRNNOFX-WBJFZCQASA-N. The full InChI is InChI=1S/C27H39NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,19,21-25,29H,9-17H2,1-3H3/b28-18+/t19-,21+,22?,23-,24-,25?,26-,27-/m1/s1.
What are the key properties of (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 393.62 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,10S,13S,17S)-3,13-dimethyl-17-(C-methyl-N-phenylcarbonimidoyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).