methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H48O4 — CID 91356043

About methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91356043) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91356043
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)OC)C12C
• InChI: InChI=1S/C29H48O4/c1-6-32-17-18-33-26-19-25-22(12-11-21-9-7-8-16-28(21,25)3)24-14-13-23(29(24,26)4)20(2)10-15-27(30)31-5/h6,20-26H,1,7-19H2,2-5H3
• InChIKey: WJQWEMHPTRYUTK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91356043) is methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)OC)C12C.

What is the InChIKey of methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is WJQWEMHPTRYUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-6-32-17-18-33-26-19-25-22(12-11-21-9-7-8-16-28(21,25)3)24-14-13-23(29(24,26)4)20(2)10-15-27(30)31-5/h6,20-26H,1,7-19H2,2-5H3.

What are the key properties of methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 460.70 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91356043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).