(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate

C29H48O3 — CID 5133534

About (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate

(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate (PubChem CID 5133534) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
• PubChem CID: 5133534
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
• SMILES: CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1
• InChI: InChI=1S/C29H48O3/c1-4-5-6-7-8-9-10-11-27(31)32-22-16-18-28(2)21(20-22)12-13-23-24-14-15-26(30)29(24,3)19-17-25(23)28/h21-25H,4-20H2,1-3H3
• InChIKey: YSSYRCSUIQKJPD-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate?

The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate (CID 5133534) is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate.

What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate?

The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate is CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1.

What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate?

The InChIKey is YSSYRCSUIQKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-4-5-6-7-8-9-10-11-27(31)32-22-16-18-28(2)21(20-22)12-13-23-24-14-15-26(30)29(24,3)19-17-25(23)28/h21-25H,4-20H2,1-3H3.

What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate?

(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate has a molecular weight of 444.70 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate is sourced from PubChem (CID 5133534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).