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

C33H43N3O5 — CID 124905584

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

(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124905584) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124905584
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@]12CCC(=NOCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@H]1[C@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C33H43N3O5/c1-31-13-10-22(17-21(31)8-9-24-25(31)11-14-32(2)26(24)12-15-33(32,3)40)36-41-19-29(37)35-28(30(38)39)16-20-18-34-27-7-5-4-6-23(20)27/h4-7,17-18,24-26,28,34,40H,8-16,19H2,1-3H3,(H,35,37)(H,38,39)/t24-,25+,26-,28+,31+,32+,33+/m1/s1
• InChIKey: IOHDWTBLCTZIIO-ZAZQGYAOSA-N
• XLogP: 5.37
• TPSA: 124.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 124905584) is (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@]12CCC(=NOCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@H]1[C@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12.

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

The InChIKey is IOHDWTBLCTZIIO-ZAZQGYAOSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-31-13-10-22(17-21(31)8-9-24-25(31)11-14-32(2)26(24)12-15-33(32,3)40)36-41-19-29(37)35-28(30(38)39)16-20-18-34-27-7-5-4-6-23(20)27/h4-7,17-18,24-26,28,34,40H,8-16,19H2,1-3H3,(H,35,37)(H,38,39)/t24-,25+,26-,28+,31+,32+,33+/m1/s1.

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

(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 561.72 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124905584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).