(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid

C36H63NO5 — CID 18738123

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid (PubChem CID 18738123) has the molecular formula C36H63NO5 and a molecular weight of 589.90 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid
• PubChem CID: 18738123
• Molecular Formula: C36H63NO5
• Molecular Weight: 589.90 g/mol
• Exact Mass: 589.47
• IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid
• SMILES: CCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C36H63NO5/c1-5-6-7-8-9-10-11-12-13-14-32(40)37-26-19-20-35(3)25(21-26)22-30(38)34-28-17-16-27(24(2)15-18-33(41)42)36(28,4)31(39)23-29(34)35/h24-31,34,38-39H,5-23H2,1-4H3,(H,37,40)(H,41,42)/t24-,25+,26+,27-,28+,29+,30-,31+,34+,35+,36-/m1/s1
• InChIKey: PITQDHMMNYAMQI-XMCZRVSRSA-N
• XLogP: 7.49
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
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 (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid?

The IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid (CID 18738123) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid?

The canonical SMILES for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid is CCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12.

What is the InChIKey of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid?

The InChIKey is PITQDHMMNYAMQI-XMCZRVSRSA-N. The full InChI is InChI=1S/C36H63NO5/c1-5-6-7-8-9-10-11-12-13-14-32(40)37-26-19-20-35(3)25(21-26)22-30(38)34-28-17-16-27(24(2)15-18-33(41)42)36(28,4)31(39)23-29(34)35/h24-31,34,38-39H,5-23H2,1-4H3,(H,37,40)(H,41,42)/t24-,25+,26+,27-,28+,29+,30-,31+,34+,35+,36-/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid?

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid has a molecular weight of 589.90 g/mol, XLogP of 7.49, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-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]pentanoic acid is sourced from PubChem (CID 18738123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).