5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid

C32H50O9 — CID 170256626

About 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid

5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid (PubChem CID 170256626) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid
• PubChem CID: 170256626
• Molecular Formula: C32H50O9
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.35
• IUPAC Name: 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid
• SMILES: CC(CCC(=O)OCOC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCC(=O)O)C3CC[C@@H]2C1)C(=O)O
• InChI: InChI=1S/C32H50O9/c1-19(5-11-27(33)34)24-9-10-25-23-8-7-21-17-22(13-15-31(21,3)26(23)14-16-32(24,25)4)41-30(38)40-18-39-28(35)12-6-20(2)29(36)37/h19-26H,5-18H2,1-4H3,(H,33,34)(H,36,37)/t19-,20?,21-,22-,23?,24?,25?,26?,31+,32-/m1/s1
• InChIKey: XUWQDWCWKQTRGY-RBUYOIGMSA-N
• XLogP: 6.67
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid (CID 170256626) is 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid is CC(CCC(=O)OCOC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCC(=O)O)C3CC[C@@H]2C1)C(=O)O.

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

The InChIKey is XUWQDWCWKQTRGY-RBUYOIGMSA-N. The full InChI is InChI=1S/C32H50O9/c1-19(5-11-27(33)34)24-9-10-25-23-8-7-21-17-22(13-15-31(21,3)26(23)14-16-32(24,25)4)41-30(38)40-18-39-28(35)12-6-20(2)29(36)37/h19-26H,5-18H2,1-4H3,(H,33,34)(H,36,37)/t19-,20?,21-,22-,23?,24?,25?,26?,31+,32-/m1/s1.

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

5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid has a molecular weight of 578.74 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 170256626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).