[(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate

C24H35NO4 — CID 71167177

About [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate

[(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate (PubChem CID 71167177) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate.

Molecular Properties

• Compound Name: [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
• PubChem CID: 71167177
• Molecular Formula: C24H35NO4
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.26
• IUPAC Name: [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
• SMILES: CCCCOc1cc2c(cc1OC)C1CC[C@@]3(C)C(CC[C@@H]3OC(N)=O)C1CC2
• InChI: InChI=1S/C24H35NO4/c1-4-5-12-28-21-13-15-6-7-17-16(18(15)14-20(21)27-3)10-11-24(2)19(17)8-9-22(24)29-23(25)26/h13-14,16-17,19,22H,4-12H2,1-3H3,(H2,25,26)/t16?,17?,19?,22-,24-/m0/s1
• InChIKey: PFQPXKPSHYEVAS-NXYNRMRQSA-N
• XLogP: 5.19
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?

The IUPAC name of [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate (CID 71167177) is [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate.

What is the SMILES notation for [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?

The canonical SMILES for [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate is CCCCOc1cc2c(cc1OC)C1CC[C@@]3(C)C(CC[C@@H]3OC(N)=O)C1CC2.

What is the InChIKey of [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?

The InChIKey is PFQPXKPSHYEVAS-NXYNRMRQSA-N. The full InChI is InChI=1S/C24H35NO4/c1-4-5-12-28-21-13-15-6-7-17-16(18(15)14-20(21)27-3)10-11-24(2)19(17)8-9-22(24)29-23(25)26/h13-14,16-17,19,22H,4-12H2,1-3H3,(H2,25,26)/t16?,17?,19?,22-,24-/m0/s1.

What are the key properties of [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?

[(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate has a molecular weight of 401.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate is sourced from PubChem (CID 71167177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).