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

C32H48O7 — CID 91886677

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

(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid (PubChem CID 91886677) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
• PubChem CID: 91886677
• Molecular Formula: C32H48O7
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.34
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C(=O)O)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/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
• InChIKey: LIKVRUAPPXCRHS-ZESURFQCSA-N
• XLogP: 5.70
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid (CID 91886677) is (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid.

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

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid is C=C(CO)[C@@H]1CC[C@]2(C(=O)O)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,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid?

The InChIKey is LIKVRUAPPXCRHS-ZESURFQCSA-N. The full InChI is InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1.

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

(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid has a molecular weight of 544.73 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid is sourced from PubChem (CID 91886677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).