(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane

C54H92N2O7 — CID 161482711

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane (PubChem CID 161482711) has the molecular formula C54H92N2O7 and a molecular weight of 881.34 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane
• PubChem CID: 161482711
• Molecular Formula: C54H92N2O7
• Molecular Weight: 881.34 g/mol
• Exact Mass: 880.69
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane
• SMILES: C.CC(C)(C)C(=O)CCCCCCCNC(=O)c1ccccc1O.C[C@H](CCC(=O)NCCCCCC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C34H59NO4.C19H29NO3.CH4/c1-22(11-16-31(39)35-19-9-7-8-10-29(37)32(2,3)4)26-14-15-27-25-13-12-23-20-24(36)17-18-33(23,5)28(25)21-30(38)34(26,27)6;1-19(2,3)17(22)13-7-5-4-6-10-14-20-18(23)15-11-8-9-12-16(15)21;/h22-28,30,36,38H,7-21H2,1-6H3,(H,35,39);8-9,11-12,21H,4-7,10,13-14H2,1-3H3,(H,20,23);1H4/t22-,23-,24-,25+,26-,27+,28+,30+,33+,34-;;/m1../s1
• InChIKey: WEOPWVLZELGMIR-MLSQZDITSA-N
• XLogP: 11.40
• TPSA: 153.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.34
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane?

The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane (CID 161482711) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane.

What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane?

The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane is C.CC(C)(C)C(=O)CCCCCCCNC(=O)c1ccccc1O.C[C@H](CCC(=O)NCCCCCC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane?

The InChIKey is WEOPWVLZELGMIR-MLSQZDITSA-N. The full InChI is InChI=1S/C34H59NO4.C19H29NO3.CH4/c1-22(11-16-31(39)35-19-9-7-8-10-29(37)32(2,3)4)26-14-15-27-25-13-12-23-20-24(36)17-18-33(23,5)28(25)21-30(38)34(26,27)6;1-19(2,3)17(22)13-7-5-4-6-10-14-20-18(23)15-11-8-9-12-16(15)21;/h22-28,30,36,38H,7-21H2,1-6H3,(H,35,39);8-9,11-12,21H,4-7,10,13-14H2,1-3H3,(H,20,23);1H4/t22-,23-,24-,25+,26-,27+,28+,30+,33+,34-;;/m1../s1.

What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane?

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane has a molecular weight of 881.34 g/mol, XLogP of 11.40, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(7,7-dimethyl-6-oxooctyl)pentanamide;N-(9,9-dimethyl-8-oxodecyl)-2-hydroxybenzamide;methane is sourced from PubChem (CID 161482711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).