(1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid

C32H50O5 — CID 162907964

About (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid

(1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid (PubChem CID 162907964) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid
• PubChem CID: 162907964
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C(=O)O)C(C)(C)[C@H](O)C[C@H]5OC(C)=O)[C@@H]12
• InChI: InChI=1S/C32H50O5/c1-18(2)20-11-13-29(6)15-16-30(7)21(26(20)29)9-10-23-31(8)22(12-14-32(23,30)27(35)36)28(4,5)24(34)17-25(31)37-19(3)33/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22+,23+,24+,25+,26+,29+,30+,31-,32+/m0/s1
• InChIKey: GVUGXPSIOSRTDM-JOOZRKHKSA-N
• XLogP: 6.63
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid?

The IUPAC name of (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid (CID 162907964) is (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid.

What is the SMILES notation for (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid?

The canonical SMILES for (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C(=O)O)C(C)(C)[C@H](O)C[C@H]5OC(C)=O)[C@@H]12.

What is the InChIKey of (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid?

The InChIKey is GVUGXPSIOSRTDM-JOOZRKHKSA-N. The full InChI is InChI=1S/C32H50O5/c1-18(2)20-11-13-29(6)15-16-30(7)21(26(20)29)9-10-23-31(8)22(12-14-32(23,30)27(35)36)28(4,5)24(34)17-25(31)37-19(3)33/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22+,23+,24+,25+,26+,29+,30+,31-,32+/m0/s1.

What are the key properties of (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid?

(1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bS,7aR,9R,11R,11aS,11bR,13aR,13bR)-11-acetyloxy-9-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid is sourced from PubChem (CID 162907964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).