2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide

C32H51NO4 — CID 139820989

About 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide

2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide (PubChem CID 139820989) has the molecular formula C32H51NO4 and a molecular weight of 513.76 g/mol. Its IUPAC name is 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide
• PubChem CID: 139820989
• Molecular Formula: C32H51NO4
• Molecular Weight: 513.76 g/mol
• Exact Mass: 513.38
• IUPAC Name: 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)OCCCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
• InChI: InChI=1S/C32H51NO4/c1-21(2)33-31(36)22(3)37-18-10-8-6-5-7-9-11-24-20-32(4)28(16-17-29(32)35)27-14-12-23-19-25(34)13-15-26(23)30(24)27/h13,15,19,21-22,24,27-30,34-35H,5-12,14,16-18,20H2,1-4H3,(H,33,36)/t22?,24-,27-,28-,29-,30+,32-/m0/s1
• InChIKey: FOBRMGUYXNNQHG-HPNNFMIUSA-N
• XLogP: 6.50
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.76
LogP ≤ 5	6.50
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 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide (CID 139820989) is 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)OCCCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.

What is the InChIKey of 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide?

The InChIKey is FOBRMGUYXNNQHG-HPNNFMIUSA-N. The full InChI is InChI=1S/C32H51NO4/c1-21(2)33-31(36)22(3)37-18-10-8-6-5-7-9-11-24-20-32(4)28(16-17-29(32)35)27-14-12-23-19-25(34)13-15-26(23)30(24)27/h13,15,19,21-22,24,27-30,34-35H,5-12,14,16-18,20H2,1-4H3,(H,33,36)/t22?,24-,27-,28-,29-,30+,32-/m0/s1.

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

2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide has a molecular weight of 513.76 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]octoxy]-N-propan-2-ylpropanamide is sourced from PubChem (CID 139820989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).