butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate

C25H40O4 — CID 11246706

About butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate

butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate (PubChem CID 11246706) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate.

Molecular Properties

• Compound Name: butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
• PubChem CID: 11246706
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
• SMILES: CCCCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H40O4/c1-5-6-15-28-23(26)29-22-10-9-20-19-8-7-17-16-18(27-4)11-13-24(17,2)21(19)12-14-25(20,22)3/h16,18-22H,5-15H2,1-4H3/t18-,19+,20+,21+,22+,24+,25+/m1/s1
• InChIKey: QCPXJKWVYRLMLG-BXZPNGIOSA-N
• XLogP: 6.29
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?

The IUPAC name of butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate (CID 11246706) is butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate.

What is the SMILES notation for butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?

The canonical SMILES for butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate is CCCCOC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?

The InChIKey is QCPXJKWVYRLMLG-BXZPNGIOSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-6-15-28-23(26)29-22-10-9-20-19-8-7-17-16-18(27-4)11-13-24(17,2)21(19)12-14-25(20,22)3/h16,18-22H,5-15H2,1-4H3/t18-,19+,20+,21+,22+,24+,25+/m1/s1.

What are the key properties of butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate?

butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate has a molecular weight of 404.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl [(3R,8R,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate is sourced from PubChem (CID 11246706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).