2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C38H49NO6 — CID 102209539

About 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 102209539) has the molecular formula C38H49NO6 and a molecular weight of 615.81 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 102209539
• Molecular Formula: C38H49NO6
• Molecular Weight: 615.81 g/mol
• Exact Mass: 615.36
• IUPAC Name: 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OCCN1C(=O)c2cc3ccccc3cc2C1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C38H49NO6/c1-22(8-13-34(42)45-17-16-39-35(43)28-18-23-6-4-5-7-24(23)19-29(28)36(39)44)30-11-12-31-27-10-9-25-20-26(40)14-15-37(25,2)32(27)21-33(41)38(30,31)3/h4-7,18-19,22,25-27,30-33,40-41H,8-17,20-21H2,1-3H3/t22-,25-,26-,27+,30-,31+,32+,33+,37+,38-/m1/s1
• InChIKey: VRZCBNFAERYMRA-GVGRICCPSA-N
• XLogP: 6.39
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 102209539) is 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OCCN1C(=O)c2cc3ccccc3cc2C1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is VRZCBNFAERYMRA-GVGRICCPSA-N. The full InChI is InChI=1S/C38H49NO6/c1-22(8-13-34(42)45-17-16-39-35(43)28-18-23-6-4-5-7-24(23)19-29(28)36(39)44)30-11-12-31-27-10-9-25-20-26(40)14-15-37(25,2)32(27)21-33(41)38(30,31)3/h4-7,18-19,22,25-27,30-33,40-41H,8-17,20-21H2,1-3H3/t22-,25-,26-,27+,30-,31+,32+,33+,37+,38-/m1/s1.

What are the key properties of 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 615.81 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 102209539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).