(2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid

C27H40N2O7 — CID 99641976

About (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid

(2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid (PubChem CID 99641976) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
• PubChem CID: 99641976
• Molecular Formula: C27H40N2O7
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.28
• IUPAC Name: (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
• SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C27H40N2O7/c1-15(30)23(24(33)34)28-22(32)14-36-29-18-7-10-25(3)17(13-18)5-6-19-20(25)8-11-26(4)21(19)9-12-27(26,35)16(2)31/h13,15,19-21,23,30,35H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/b29-18+/t15-,19-,20+,21+,23-,25+,26+,27+/m1/s1
• InChIKey: AIIRGQACJUSJNF-NQYKRCOMSA-N
• XLogP: 2.59
• TPSA: 145.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.59
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 (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid (CID 99641976) is (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?

The canonical SMILES for (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?

The InChIKey is AIIRGQACJUSJNF-NQYKRCOMSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-15(30)23(24(33)34)28-22(32)14-36-29-18-7-10-25(3)17(13-18)5-6-19-20(25)8-11-26(4)21(19)9-12-27(26,35)16(2)31/h13,15,19-21,23,30,35H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/b29-18+/t15-,19-,20+,21+,23-,25+,26+,27+/m1/s1.

What are the key properties of (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid?

(2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid has a molecular weight of 504.62 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid is sourced from PubChem (CID 99641976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).