ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate

C34H46N2O9 — CID 124902415

About ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 124902415) has the molecular formula C34H46N2O9 and a molecular weight of 626.75 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 124902415
• Molecular Formula: C34H46N2O9
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.32
• IUPAC Name: ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H]([C@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1
• InChI: InChI=1S/C34H46N2O9/c1-4-44-31(42)26(15-20-5-8-23(38)9-6-20)35-29(41)19-45-36-22-11-13-32(2)21(16-22)7-10-24-25-12-14-34(43,28(40)18-37)33(25,3)17-27(39)30(24)32/h5-6,8-9,16,24-27,30,37-39,43H,4,7,10-15,17-19H2,1-3H3,(H,35,41)/b36-22-/t24-,25+,26+,27-,30-,32+,33+,34+/m1/s1
• InChIKey: KTYRLEPPWJJZSP-JXOGGELSSA-N
• XLogP: 2.58
• TPSA: 174.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 124902415) is ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@H]([C@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1.

What is the InChIKey of ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is KTYRLEPPWJJZSP-JXOGGELSSA-N. The full InChI is InChI=1S/C34H46N2O9/c1-4-44-31(42)26(15-20-5-8-23(38)9-6-20)35-29(41)19-45-36-22-11-13-32(2)21(16-22)7-10-24-25-12-14-34(43,28(40)18-37)33(25,3)17-27(39)30(24)32/h5-6,8-9,16,24-27,30,37-39,43H,4,7,10-15,17-19H2,1-3H3,(H,35,41)/b36-22-/t24-,25+,26+,27-,30-,32+,33+,34+/m1/s1.

What are the key properties of ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate?

ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 626.75 g/mol, XLogP of 2.58, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 124902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).