(2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid

C31H45N3O7 — CID 99569496

About (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid (PubChem CID 99569496) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid
• PubChem CID: 99569496
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic 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](CO)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C31H45N3O7/c1-6-31(40)14-11-23-21-8-7-19-15-20(9-12-29(19,4)22(21)10-13-30(23,31)5)34-41-17-25(36)33-26(18(2)3)27(37)32-24(16-35)28(38)39/h1,15,18,21-24,26,35,40H,7-14,16-17H2,2-5H3,(H,32,37)(H,33,36)(H,38,39)/b34-20-/t21-,22+,23+,24+,26-,29+,30+,31-/m1/s1
• InChIKey: BMCVYNOMKBSIRU-JYJOGRBRSA-N
• XLogP: 2.39
• TPSA: 157.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
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 (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid (CID 99569496) is (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic 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](CO)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid?

The InChIKey is BMCVYNOMKBSIRU-JYJOGRBRSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-6-31(40)14-11-23-21-8-7-19-15-20(9-12-29(19,4)22(21)10-13-30(23,31)5)34-41-17-25(36)33-26(18(2)3)27(37)32-24(16-35)28(38)39/h1,15,18,21-24,26,35,40H,7-14,16-17H2,2-5H3,(H,32,37)(H,33,36)(H,38,39)/b34-20-/t21-,22+,23+,24+,26-,29+,30+,31-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid?

(2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid has a molecular weight of 571.72 g/mol, XLogP of 2.39, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(Z)-[(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]-3-hydroxypropanoic acid is sourced from PubChem (CID 99569496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).