2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid

C39H60NO9P — CID 166681751

About 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid

2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid (PubChem CID 166681751) has the molecular formula C39H60NO9P and a molecular weight of 717.88 g/mol. Its IUPAC name is 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid
• PubChem CID: 166681751
• Molecular Formula: C39H60NO9P
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.40
• IUPAC Name: 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid
• SMILES: C[C@H](CCNC(=O)CCP(=O)(CC(CCC(=O)O)C(=O)O)OCc1ccccc1)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C39H60NO9P/c1-25(31-12-13-32-30-11-10-28-21-29(41)15-18-38(28,2)33(30)22-34(42)39(31,32)3)16-19-40-35(43)17-20-50(48,49-23-26-7-5-4-6-8-26)24-27(37(46)47)9-14-36(44)45/h4-8,25,27-34,41-42H,9-24H2,1-3H3,(H,40,43)(H,44,45)(H,46,47)/t25-,27?,28?,29-,30?,31-,32?,33?,34+,38+,39-,50?/m1/s1
• InChIKey: WXJHEQHMDWYSTF-JLIHNPPVSA-N
• XLogP: 6.57
• TPSA: 170.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid (CID 166681751) is 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid is C[C@H](CCNC(=O)CCP(=O)(CC(CCC(=O)O)C(=O)O)OCc1ccccc1)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid?

The InChIKey is WXJHEQHMDWYSTF-JLIHNPPVSA-N. The full InChI is InChI=1S/C39H60NO9P/c1-25(31-12-13-32-30-11-10-28-21-29(41)15-18-38(28,2)33(30)22-34(42)39(31,32)3)16-19-40-35(43)17-20-50(48,49-23-26-7-5-4-6-8-26)24-27(37(46)47)9-14-36(44)45/h4-8,25,27-34,41-42H,9-24H2,1-3H3,(H,40,43)(H,44,45)(H,46,47)/t25-,27?,28?,29-,30?,31-,32?,33?,34+,38+,39-,50?/m1/s1.

What are the key properties of 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid?

2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 717.88 g/mol, XLogP of 6.57, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[[(3R)-3-[(3R,10S,12S,13R,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]butyl]amino]-3-oxopropyl]-phenylmethoxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 166681751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).