[(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate

C36H50O5 — CID 50900207

About [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate

[(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate (PubChem CID 50900207) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate
• PubChem CID: 50900207
• Molecular Formula: C36H50O5
• Molecular Weight: 562.79 g/mol
• Exact Mass: 562.37
• IUPAC Name: [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate
• SMILES: C=C1[C@@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](C(=C)C)[C@@H]5CC[C@]43C)[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C36H50O5/c1-20(2)23-13-16-33(4)24(23)14-18-35(6)27(33)19-26(38)30-34(5)17-15-25(37)21(3)28(34)29(39)31(36(30,35)7)41-32(40)22-11-9-8-10-12-22/h8-12,23-31,37-39H,1,3,13-19H2,2,4-7H3/t23-,24-,25-,26-,27+,28+,29-,30+,31-,33-,34-,35+,36-/m0/s1
• InChIKey: LIXFWXURYMYQRO-MTLVDJCISA-N
• XLogP: 6.33
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.79
LogP ≤ 5	6.33
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 [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate?

The IUPAC name of [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate (CID 50900207) is [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate.

What is the SMILES notation for [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate?

The canonical SMILES for [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate is C=C1[C@@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](C(=C)C)[C@@H]5CC[C@]43C)[C@@]2(C)CC[C@@H]1O.

What is the InChIKey of [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate?

The InChIKey is LIXFWXURYMYQRO-MTLVDJCISA-N. The full InChI is InChI=1S/C36H50O5/c1-20(2)23-13-16-33(4)24(23)14-18-35(6)27(33)19-26(38)30-34(5)17-15-25(37)21(3)28(34)29(39)31(36(30,35)7)41-32(40)22-11-9-8-10-12-22/h8-12,23-31,37-39H,1,3,13-19H2,2,4-7H3/t23-,24-,25-,26-,27+,28+,29-,30+,31-,33-,34-,35+,36-/m0/s1.

What are the key properties of [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate?

[(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate has a molecular weight of 562.79 g/mol, XLogP of 6.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,12S,13aR,13bS)-7,9,12-trihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl] benzoate is sourced from PubChem (CID 50900207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).