methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate

C27H45NO3 — CID 142366159

About methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate

methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate (PubChem CID 142366159) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate
• PubChem CID: 142366159
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate
• SMILES: C.C/C=C1/C(=O)C2C(CCC3(C)C2CC[C@@H]3CCCNC(=O)OC)C2(C)CCCCC12
• InChI: InChI=1S/C26H41NO3.CH4/c1-5-18-19-10-6-7-14-26(19,3)21-13-15-25(2)17(9-8-16-27-24(29)30-4)11-12-20(25)22(21)23(18)28;/h5,17,19-22H,6-16H2,1-4H3,(H,27,29);1H4/b18-5+;/t17-,19?,20?,21?,22?,25?,26?;/m0./s1
• InChIKey: JQTRJQGBGDLJML-WGZBPVGRSA-N
• XLogP: 6.54
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate?

The IUPAC name of methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate (CID 142366159) is methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate.

What is the SMILES notation for methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate?

The canonical SMILES for methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate is C.C/C=C1/C(=O)C2C(CCC3(C)C2CC[C@@H]3CCCNC(=O)OC)C2(C)CCCCC12.

What is the InChIKey of methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate?

The InChIKey is JQTRJQGBGDLJML-WGZBPVGRSA-N. The full InChI is InChI=1S/C26H41NO3.CH4/c1-5-18-19-10-6-7-14-26(19,3)21-13-15-25(2)17(9-8-16-27-24(29)30-4)11-12-20(25)22(21)23(18)28;/h5,17,19-22H,6-16H2,1-4H3,(H,27,29);1H4/b18-5+;/t17-,19?,20?,21?,22?,25?,26?;/m0./s1.

What are the key properties of methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate?

methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate has a molecular weight of 431.66 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate is sourced from PubChem (CID 142366159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).