2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide

C38H43N3O5 — CID 25231809

About 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide

2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide (PubChem CID 25231809) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide
• PubChem CID: 25231809
• Molecular Formula: C38H43N3O5
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.32
• IUPAC Name: 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)Nc4ccc(C(N)=O)c(O)c4)cc3)C[C@@]21C
• InChI: InChI=1S/C38H43N3O5/c1-4-17-38(46)18-15-32-29-12-7-24-20-27(42)11-14-28(24)35(29)31(22-37(32,38)2)23-5-9-26(10-6-23)41(3)19-16-34(44)40-25-8-13-30(36(39)45)33(43)21-25/h5-6,8-10,13,20-21,29,31-32,43,46H,7,11-12,14-16,18-19,22H2,1-3H3,(H2,39,45)(H,40,44)/t29-,31+,32-,37-,38-/m0/s1
• InChIKey: WDPIPZWQYFBXSL-ZYJLFFIESA-N
• XLogP: 5.61
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide?

The IUPAC name of 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide (CID 25231809) is 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide.

What is the SMILES notation for 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide?

The canonical SMILES for 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)Nc4ccc(C(N)=O)c(O)c4)cc3)C[C@@]21C.

What is the InChIKey of 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide?

The InChIKey is WDPIPZWQYFBXSL-ZYJLFFIESA-N. The full InChI is InChI=1S/C38H43N3O5/c1-4-17-38(46)18-15-32-29-12-7-24-20-27(42)11-14-28(24)35(29)31(22-37(32,38)2)23-5-9-26(10-6-23)41(3)19-16-34(44)40-25-8-13-30(36(39)45)33(43)21-25/h5-6,8-10,13,20-21,29,31-32,43,46H,7,11-12,14-16,18-19,22H2,1-3H3,(H2,39,45)(H,40,44)/t29-,31+,32-,37-,38-/m0/s1.

What are the key properties of 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide?

2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide has a molecular weight of 621.78 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoylamino]benzamide is sourced from PubChem (CID 25231809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).