(5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate

C35H57NO5 — CID 3272508

About (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 3272508) has the molecular formula C35H57NO5 and a molecular weight of 571.84 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate
• PubChem CID: 3272508
• Molecular Formula: C35H57NO5
• Molecular Weight: 571.84 g/mol
• Exact Mass: 571.42
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate
• SMILES: COCCCN(CC1(O)CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C35H57NO5/c1-23(2)27-10-8-24(3)20-31(27)41-32(38)36(18-7-19-40-6)22-35(39)17-14-30-28-11-9-25-21-26(37)12-15-33(25,4)29(28)13-16-34(30,35)5/h9,11,23-24,26-27,29-31,37,39H,7-8,10,12-22H2,1-6H3
• InChIKey: HMBARLPOKSGRMI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
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 (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate (CID 3272508) is (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate is COCCCN(CC1(O)CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(=O)OC1CC(C)CCC1C(C)C.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate?

The InChIKey is HMBARLPOKSGRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO5/c1-23(2)27-10-8-24(3)20-31(27)41-32(38)36(18-7-19-40-6)22-35(39)17-14-30-28-11-9-25-21-26(37)12-15-33(25,4)29(28)13-16-34(30,35)5/h9,11,23-24,26-27,29-31,37,39H,7-8,10,12-22H2,1-6H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 571.84 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 3272508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).