5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid

C37H58O8 — CID 59351091

About 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid

5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid (PubChem CID 59351091) has the molecular formula C37H58O8 and a molecular weight of 630.86 g/mol. Its IUPAC name is 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
• PubChem CID: 59351091
• Molecular Formula: C37H58O8
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.41
• IUPAC Name: 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
• SMILES: CC(C)CCC(OC(=O)CCCC(=O)O)[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C37H58O8/c1-23(2)12-17-31(45-35(43)11-7-9-33(40)41)24(3)28-15-16-29-27-14-13-25-22-26(44-34(42)10-6-8-32(38)39)18-20-36(25,4)30(27)19-21-37(28,29)5/h13,23-24,26-31H,6-12,14-22H2,1-5H3,(H,38,39)(H,40,41)/t24-,26?,27?,28?,29?,30?,31?,36?,37?/m0/s1
• InChIKey: FKFZCZZDHIGYSZ-QDENFXQCSA-N
• XLogP: 7.97
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid (CID 59351091) is 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid is CC(C)CCC(OC(=O)CCCC(=O)O)[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)O)CCC4(C)C3CCC21C.

What is the InChIKey of 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid?

The InChIKey is FKFZCZZDHIGYSZ-QDENFXQCSA-N. The full InChI is InChI=1S/C37H58O8/c1-23(2)12-17-31(45-35(43)11-7-9-33(40)41)24(3)28-15-16-29-27-14-13-25-22-26(44-34(42)10-6-8-32(38)39)18-20-36(25,4)30(27)19-21-37(28,29)5/h13,23-24,26-31H,6-12,14-22H2,1-5H3,(H,38,39)(H,40,41)/t24-,26?,27?,28?,29?,30?,31?,36?,37?/m0/s1.

What are the key properties of 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid?

5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid has a molecular weight of 630.86 g/mol, XLogP of 7.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 59351091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).