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

C28H40N2O8 — CID 95372308

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

(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid (PubChem CID 95372308) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid
• PubChem CID: 95372308
• Molecular Formula: C28H40N2O8
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.28
• IUPAC Name: (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid
• SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H40N2O8/c1-16(31)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)30-38-15-23(32)29-22(25(35)36)6-7-24(33)34/h14,19-22,37H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/b30-18-/t19-,20+,21+,22+,26+,27+,28+/m1/s1
• InChIKey: RBABBIFBGXJHEC-MXWDBEIMSA-N
• XLogP: 3.08
• TPSA: 162.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid (CID 95372308) is (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is RBABBIFBGXJHEC-MXWDBEIMSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-16(31)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)30-38-15-23(32)29-22(25(35)36)6-7-24(33)34/h14,19-22,37H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/b30-18-/t19-,20+,21+,22+,26+,27+,28+/m1/s1.

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

(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid has a molecular weight of 532.63 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]pentanedioic acid is sourced from PubChem (CID 95372308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).