(2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid

C29H44N2O9 — CID 172956170

About (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid

(2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 172956170) has the molecular formula C29H44N2O9 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid
• PubChem CID: 172956170
• Molecular Formula: C29H44N2O9
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.30
• IUPAC Name: (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@H]([C@H](O)C[C@@]4(C)[C@@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1)[C@@H](O)C(=O)O
• InChI: InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)/b31-17+/t18-,19-,20-,23-,24+,27+,28+,29+/m1/s1
• InChIKey: NGECZSLVPXAILM-RAUODPDMSA-N
• XLogP: 1.17
• TPSA: 185.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid (CID 172956170) is (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid is CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@H]([C@H](O)C[C@@]4(C)[C@@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1)[C@@H](O)C(=O)O.

What is the InChIKey of (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid?

The InChIKey is NGECZSLVPXAILM-RAUODPDMSA-N. The full InChI is InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)/b31-17+/t18-,19-,20-,23-,24+,27+,28+,29+/m1/s1.

What are the key properties of (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid?

(2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 564.68 g/mol, XLogP of 1.17, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[2-[(E)-[(8R,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 172956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).