4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid

C31H46N2O8 — CID 124901083

About 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 124901083) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 124901083
• Molecular Formula: C31H46N2O8
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.33
• IUPAC Name: 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid
• SMILES: C[C@]12CC/C(=N\OCC(=O)NCC3CCC(C(=O)O)CC3)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
• InChI: InChI=1S/C31H46N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h13,18-19,22-24,27,34-35,40H,3-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/b33-21+/t18?,19?,22-,23+,24+,27+,29+,30+,31+/m1/s1
• InChIKey: FUZPADALZLFZAV-CQGOPHGBSA-N
• XLogP: 2.59
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid (CID 124901083) is 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid is C[C@]12CC/C(=N\OCC(=O)NCC3CCC(C(=O)O)CC3)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.

What is the InChIKey of 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is FUZPADALZLFZAV-CQGOPHGBSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h13,18-19,22-24,27,34-35,40H,3-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/b33-21+/t18?,19?,22-,23+,24+,27+,29+,30+,31+/m1/s1.

What are the key properties of 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 574.72 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[(E)-[(8R,9R,10R,11S,13S,14S,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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124901083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).