(4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C35H50N2O6 — CID 155530205

About (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 155530205) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 155530205
• Molecular Formula: C35H50N2O6
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.37
• IUPAC Name: (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C[C@H](CCC(=O)NCCCN1C(=O)c2ccccc2C1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C35H50N2O6/c1-20(9-12-30(41)36-15-6-16-37-32(42)23-7-4-5-8-24(23)33(37)43)25-10-11-26-31-27(19-29(40)35(25,26)3)34(2)14-13-22(38)17-21(34)18-28(31)39/h4-5,7-8,20-22,25-29,31,38-40H,6,9-19H2,1-3H3,(H,36,41)/t20-,21+,22-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1
• InChIKey: WGAJTUCBENTEJT-QGSOAAHBSA-N
• XLogP: 4.17
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 155530205) is (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)NCCCN1C(=O)c2ccccc2C1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is WGAJTUCBENTEJT-QGSOAAHBSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-20(9-12-30(41)36-15-6-16-37-32(42)23-7-4-5-8-24(23)33(37)43)25-10-11-26-31-27(19-29(40)35(25,26)3)34(2)14-13-22(38)17-21(34)18-28(31)39/h4-5,7-8,20-22,25-29,31,38-40H,6,9-19H2,1-3H3,(H,36,41)/t20-,21+,22-,25-,26+,27+,28-,29+,31+,34+,35-/m1/s1.

What are the key properties of (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 594.79 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 155530205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).