dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate

C32H50O5 — CID 22216201

About dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate

dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate (PubChem CID 22216201) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate
• PubChem CID: 22216201
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C(=O)OC)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C32H50O5/c1-19(2)20-11-16-31(26(34)36-7)17-18-32(27(35)37-8)21(25(20)31)9-10-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,32)6/h20-25,33H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24?,25+,29-,30+,31-,32+/m0/s1
• InChIKey: CUWLUVLGDXWEJV-VXYRTMMBSA-N
• XLogP: 6.33
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate?

The IUPAC name of dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate (CID 22216201) is dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate.

What is the SMILES notation for dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate?

The canonical SMILES for dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C(=O)OC)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate?

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

What are the key properties of dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate?

dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate has a molecular weight of 514.75 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-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-3a,5a-dicarboxylate is sourced from PubChem (CID 22216201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).