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

C28H44O9 — CID 69411546

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 69411546) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 69411546
• Molecular Formula: C28H44O9
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.30
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(=O)O[C@]1(O)CC[C@@]2(C)[C@@H](C1)C[C@@](O)(OC(C)=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C28H44O9/c1-15(6-9-23(32)33)19-7-8-20-24-21(12-22(31)26(19,20)5)25(4)10-11-27(34,36-16(2)29)13-18(25)14-28(24,35)37-17(3)30/h15,18-22,24,31,34-35H,6-14H2,1-5H3,(H,32,33)/t15-,18+,19-,20+,21+,22+,24+,25+,26-,27-,28-/m1/s1
• InChIKey: FAMZBEZLORZCMO-XJAXEFNCSA-N
• XLogP: 3.23
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 69411546) is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)O[C@]1(O)CC[C@@]2(C)[C@@H](C1)C[C@@](O)(OC(C)=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12.

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

The InChIKey is FAMZBEZLORZCMO-XJAXEFNCSA-N. The full InChI is InChI=1S/C28H44O9/c1-15(6-9-23(32)33)19-7-8-20-24-21(12-22(31)26(19,20)5)25(4)10-11-27(34,36-16(2)29)13-18(25)14-28(24,35)37-17(3)30/h15,18-22,24,31,34-35H,6-14H2,1-5H3,(H,32,33)/t15-,18+,19-,20+,21+,22+,24+,25+,26-,27-,28-/m1/s1.

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 524.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 69411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).