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

C29H42O6 — CID 77398033

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

methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 77398033) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 77398033
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: COC(=O)CCC(C)C1=CCC2C3C(=CCC12C)C1(C)CCC(OC(C)=O)CC1CC3OC(C)=O
• InChI: InChI=1S/C29H42O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h8,12,17,20-21,23,25,27H,7,9-11,13-16H2,1-6H3
• InChIKey: JTSFXYSOBJUZQL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 77398033) is methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

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

The canonical SMILES for methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is COC(=O)CCC(C)C1=CCC2C3C(=CCC12C)C1(C)CCC(OC(C)=O)CC1CC3OC(C)=O.

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

The InChIKey is JTSFXYSOBJUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h8,12,17,20-21,23,25,27H,7,9-11,13-16H2,1-6H3.

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

methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 486.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 77398033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).