(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid

C32H50O5 — CID 102341095

About (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid

(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid (PubChem CID 102341095) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid
• PubChem CID: 102341095
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C32H50O5/c1-19(2)21-10-15-32(18-33)17-16-29(5)22(26(21)32)8-9-23-28(4)13-12-25(37-20(3)34)31(7,27(35)36)24(28)11-14-30(23,29)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+/m0/s1
• InChIKey: IOOOTJXCAVXHMX-BRSKACALSA-N
• XLogP: 6.63
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• 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,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid (CID 102341095) is (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid?

The InChIKey is IOOOTJXCAVXHMX-BRSKACALSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(2)21-10-15-32(18-33)17-16-29(5)22(26(21)32)8-9-23-28(4)13-12-25(37-20(3)34)31(7,27(35)36)24(28)11-14-30(23,29)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid has a molecular weight of 514.75 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-carboxylic acid is sourced from PubChem (CID 102341095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).