ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate

C64H106N2O5 — CID 145165005

About ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate

ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate (PubChem CID 145165005) has the molecular formula C64H106N2O5 and a molecular weight of 983.56 g/mol. Its IUPAC name is ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate.

Molecular Properties

• Compound Name: ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate
• PubChem CID: 145165005
• Molecular Formula: C64H106N2O5
• Molecular Weight: 983.56 g/mol
• Exact Mass: 982.81
• IUPAC Name: ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate
• SMILES: CC.CC[C@H]1CC2C3CCC(CCCOC(=O)NC4CCCC4O)C3(C)CC[C@@H]2C2(C)CCCCC12.CC[C@H]1CC2C3CCC(CCOC(=O)NCc4ccccc4)C3(C)CCC2(C)C2(C)CCCCC12
• InChI: InChI=1S/C32H49NO2.C30H51NO3.C2H6/c1-5-24-21-28-27-15-14-25(16-20-35-29(34)33-22-23-11-7-6-8-12-23)30(27,2)18-19-32(28,4)31(3)17-10-9-13-26(24)31;1-4-20-19-22-24-14-13-21(9-8-18-34-28(33)31-26-11-7-12-27(26)32)29(24,2)17-15-25(22)30(3)16-6-5-10-23(20)30;1-2/h6-8,11-12,24-28H,5,9-10,13-22H2,1-4H3,(H,33,34);20-27,32H,4-19H2,1-3H3,(H,31,33);1-2H3/t24-,25?,26?,27?,28?,30?,31?,32?;20-,21?,22?,23?,24?,25-,26?,27?,29?,30?;/m00./s1
• InChIKey: AXTVRRVCEZUSOH-GHSBQPSGSA-N
• XLogP: 16.50
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.56
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate?

The IUPAC name of ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate (CID 145165005) is ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate.

What is the SMILES notation for ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate?

The canonical SMILES for ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate is CC.CC[C@H]1CC2C3CCC(CCCOC(=O)NC4CCCC4O)C3(C)CC[C@@H]2C2(C)CCCCC12.CC[C@H]1CC2C3CCC(CCOC(=O)NCc4ccccc4)C3(C)CCC2(C)C2(C)CCCCC12.

What is the InChIKey of ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate?

The InChIKey is AXTVRRVCEZUSOH-GHSBQPSGSA-N. The full InChI is InChI=1S/C32H49NO2.C30H51NO3.C2H6/c1-5-24-21-28-27-15-14-25(16-20-35-29(34)33-22-23-11-7-6-8-12-23)30(27,2)18-19-32(28,4)31(3)17-10-9-13-26(24)31;1-4-20-19-22-24-14-13-21(9-8-18-34-28(33)31-26-11-7-12-27(26)32)29(24,2)17-15-25(22)30(3)16-6-5-10-23(20)30;1-2/h6-8,11-12,24-28H,5,9-10,13-22H2,1-4H3,(H,33,34);20-27,32H,4-19H2,1-3H3,(H,31,33);1-2H3/t24-,25?,26?,27?,28?,30?,31?,32?;20-,21?,22?,23?,24?,25-,26?,27?,29?,30?;/m00./s1.

What are the key properties of ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate?

ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate has a molecular weight of 983.56 g/mol, XLogP of 16.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;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 N-(2-hydroxycyclopentyl)carbamate;2-[(6S)-6-ethyl-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl N-benzylcarbamate is sourced from PubChem (CID 145165005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).