3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole

C29H47N3 — CID 130380083

About 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole

3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole (PubChem CID 130380083) has the molecular formula C29H47N3 and a molecular weight of 437.72 g/mol. Its IUPAC name is 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole
• PubChem CID: 130380083
• Molecular Formula: C29H47N3
• Molecular Weight: 437.72 g/mol
• Exact Mass: 437.38
• IUPAC Name: 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole
• SMILES: CC[C@H]1CC2C3CCC(CCCc4nc(C5CC5)n[nH]4)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C29H47N3/c1-4-19-18-22-24-14-13-21(8-7-10-26-30-27(32-31-26)20-11-12-20)28(24,2)17-15-25(22)29(3)16-6-5-9-23(19)29/h19-25H,4-18H2,1-3H3,(H,30,31,32)/t19-,21?,22?,23?,24?,25-,28?,29?/m0/s1
• InChIKey: WSZCWEZLAZSFMW-YPMOCXPCSA-N
• XLogP: 7.69
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole (CID 130380083) is 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole.

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

The canonical SMILES for 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole is CC[C@H]1CC2C3CCC(CCCc4nc(C5CC5)n[nH]4)C3(C)CC[C@@H]2C2(C)CCCCC12.

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

The InChIKey is WSZCWEZLAZSFMW-YPMOCXPCSA-N. The full InChI is InChI=1S/C29H47N3/c1-4-19-18-22-24-14-13-21(8-7-10-26-30-27(32-31-26)20-11-12-20)28(24,2)17-15-25(22)29(3)16-6-5-9-23(19)29/h19-25H,4-18H2,1-3H3,(H,30,31,32)/t19-,21?,22?,23?,24?,25-,28?,29?/m0/s1.

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

3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole has a molecular weight of 437.72 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole is sourced from PubChem (CID 130380083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).