3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate

C30H51NO4 — CID 146221195

About 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate

3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate (PubChem CID 146221195) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate.

Molecular Properties

• Compound Name: 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate
• PubChem CID: 146221195
• Molecular Formula: C30H51NO4
• Molecular Weight: 489.74 g/mol
• Exact Mass: 489.38
• IUPAC Name: 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NCCC4CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H51NO4/c1-4-22-25-18-21(32)11-14-30(25,3)24-12-15-29(2)20(9-10-23(29)26(24)27(22)33)6-5-17-35-28(34)31-16-13-19-7-8-19/h19-27,32-33H,4-18H2,1-3H3,(H,31,34)/t20-,21+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1
• InChIKey: PXDPUZATWLSAHM-OTVLLUGJSA-N
• XLogP: 5.92
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
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 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate?

The IUPAC name of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate (CID 146221195) is 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate.

What is the SMILES notation for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate?

The canonical SMILES for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NCCC4CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate?

The InChIKey is PXDPUZATWLSAHM-OTVLLUGJSA-N. The full InChI is InChI=1S/C30H51NO4/c1-4-22-25-18-21(32)11-14-30(25,3)24-12-15-29(2)20(9-10-23(29)26(24)27(22)33)6-5-17-35-28(34)31-16-13-19-7-8-19/h19-27,32-33H,4-18H2,1-3H3,(H,31,34)/t20-,21+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1.

What are the key properties of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate?

3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate has a molecular weight of 489.74 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 N-(2-cyclopropylethyl)carbamate is sourced from PubChem (CID 146221195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).