methyl 2-[[2-[(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)propanoate

C34H45N3O5 — CID 4837604

About methyl 2-[[2-[(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)propanoate

methyl 2-[[2-[(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)propanoate (PubChem CID 4837604) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is methyl 2-[[2-[(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)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(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)propanoate
• PubChem CID: 4837604
• Molecular Formula: C34H45N3O5
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.34
• IUPAC Name: methyl 2-[[2-[(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)propanoate
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(C)O)C2(C)CC1
• InChI: InChI=1S/C34H45N3O5/c1-32-14-11-23(18-22(32)9-10-25-26(32)12-15-33(2)27(25)13-16-34(33,3)40)37-42-20-30(38)36-29(31(39)41-4)17-21-19-35-28-8-6-5-7-24(21)28/h5-8,18-19,25-27,29,35,40H,9-17,20H2,1-4H3,(H,36,38)
• InChIKey: SDHVZZNSELMHOH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 113.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 methyl 2-[[2-[(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)propanoate?

The IUPAC name of methyl 2-[[2-[(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)propanoate (CID 4837604) is methyl 2-[[2-[(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)propanoate.

What is the SMILES notation for methyl 2-[[2-[(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)propanoate?

The canonical SMILES for methyl 2-[[2-[(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)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(C)O)C2(C)CC1.

What is the InChIKey of methyl 2-[[2-[(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)propanoate?

The InChIKey is SDHVZZNSELMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-32-14-11-23(18-22(32)9-10-25-26(32)12-15-33(2)27(25)13-16-34(33,3)40)37-42-20-30(38)36-29(31(39)41-4)17-21-19-35-28-8-6-5-7-24(21)28/h5-8,18-19,25-27,29,35,40H,9-17,20H2,1-4H3,(H,36,38).

What are the key properties of methyl 2-[[2-[(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)propanoate?

methyl 2-[[2-[(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)propanoate has a molecular weight of 575.75 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(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)propanoate is sourced from PubChem (CID 4837604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).