(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid

C38H57N3O7 — CID 99658119

About (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid

(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid (PubChem CID 99658119) has the molecular formula C38H57N3O7 and a molecular weight of 667.89 g/mol. Its IUPAC name is (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid
• PubChem CID: 99658119
• Molecular Formula: C38H57N3O7
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.42
• IUPAC Name: (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C38H57N3O7/c1-8-38(46)17-13-29-27-10-9-25-19-26(11-15-36(25,6)28(27)12-16-37(29,38)7)41-48-22-31(42)40-33(23(2)3)34(45)39-30(20-32(43)44)24-14-18-47-35(4,5)21-24/h1,19,23-24,27-30,33,46H,9-18,20-22H2,2-7H3,(H,39,45)(H,40,42)(H,43,44)/b41-26+/t24-,27-,28+,29+,30-,33-,36+,37+,38-/m1/s1
• InChIKey: KQOPKFIJUXNNOY-LAKYYTEHSA-N
• XLogP: 4.99
• TPSA: 146.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	4.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid (CID 99658119) is (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid?

The InChIKey is KQOPKFIJUXNNOY-LAKYYTEHSA-N. The full InChI is InChI=1S/C38H57N3O7/c1-8-38(46)17-13-29-27-10-9-25-19-26(11-15-36(25,6)28(27)12-16-37(29,38)7)41-48-22-31(42)40-33(23(2)3)34(45)39-30(20-32(43)44)24-14-18-47-35(4,5)21-24/h1,19,23-24,27-30,33,46H,9-18,20-22H2,2-7H3,(H,39,45)(H,40,42)(H,43,44)/b41-26+/t24-,27-,28+,29+,30-,33-,36+,37+,38-/m1/s1.

What are the key properties of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid?

(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid has a molecular weight of 667.89 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-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-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 99658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).