(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid

C32H50O5 — CID 163066424

About (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid

(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid (PubChem CID 163066424) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid
• PubChem CID: 163066424
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C(=O)O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C32H50O5/c1-18(2)20-11-16-32(27(35)36)24(34)17-31(8)21(26(20)32)9-10-23-29(6)14-13-25(37-19(3)33)28(4,5)22(29)12-15-30(23,31)7/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: YFCJVNPEQIVRMM-CPBCUCJJSA-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,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid?

The IUPAC name of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid (CID 163066424) is (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid.

What is the SMILES notation for (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid?

The canonical SMILES for (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@@]2(C(=O)O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid?

The InChIKey is YFCJVNPEQIVRMM-CPBCUCJJSA-N. The full InChI is InChI=1S/C32H50O5/c1-18(2)20-11-16-32(27(35)36)24(34)17-31(8)21(26(20)32)9-10-23-29(6)14-13-25(37-19(3)33)28(4,5)22(29)12-15-30(23,31)7/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,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid?

(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-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,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-4-hydroxy-5a,5b,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-3a-carboxylic acid is sourced from PubChem (CID 163066424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).