6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

C38H58N2O8 — CID 70866202

About 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (PubChem CID 70866202) has the molecular formula C38H58N2O8 and a molecular weight of 670.89 g/mol. Its IUPAC name is 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
• PubChem CID: 70866202
• Molecular Formula: C38H58N2O8
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.42
• IUPAC Name: 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
• SMILES: C[C@H](CCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O)[C@H]1CCC2[C@@H]3[C@H](O)CC4C[C@H](O)CCC4(C)[C@H]3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C38H58N2O8/c1-23(12-15-33(44)40-30(35(45)46)11-7-8-18-39-36(47)48-22-24-9-5-4-6-10-24)27-13-14-28-34-29(21-32(43)38(27,28)3)37(2)17-16-26(41)19-25(37)20-31(34)42/h4-6,9-10,23,25-32,34,41-43H,7-8,11-22H2,1-3H3,(H,39,47)(H,40,44)(H,45,46)/t23-,25?,26-,27-,28?,29+,30?,31-,32+,34+,37?,38-/m1/s1
• InChIKey: PHKNQCPJOYKQFE-TWXVDWAYSA-N
• XLogP: 5.03
• TPSA: 165.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
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 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (CID 70866202) is 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is C[C@H](CCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O)[C@H]1CCC2[C@@H]3[C@H](O)CC4C[C@H](O)CCC4(C)[C@H]3C[C@H](O)[C@@]21C.

What is the InChIKey of 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The InChIKey is PHKNQCPJOYKQFE-TWXVDWAYSA-N. The full InChI is InChI=1S/C38H58N2O8/c1-23(12-15-33(44)40-30(35(45)46)11-7-8-18-39-36(47)48-22-24-9-5-4-6-10-24)27-13-14-28-34-29(21-32(43)38(27,28)3)37(2)17-16-26(41)19-25(37)20-31(34)42/h4-6,9-10,23,25-32,34,41-43H,7-8,11-22H2,1-3H3,(H,39,47)(H,40,44)(H,45,46)/t23-,25?,26-,27-,28?,29+,30?,31-,32+,34+,37?,38-/m1/s1.

What are the key properties of 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid has a molecular weight of 670.89 g/mol, XLogP of 5.03, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(phenylmethoxycarbonylamino)-2-[[(4R)-4-[(3R,7R,8R,9S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 70866202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).