[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate

C37H56O2 — CID 45044133

About [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate

[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate (PubChem CID 45044133) has the molecular formula C37H56O2 and a molecular weight of 532.85 g/mol. Its IUPAC name is [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
• PubChem CID: 45044133
• Molecular Formula: C37H56O2
• Molecular Weight: 532.85 g/mol
• Exact Mass: 532.43
• IUPAC Name: [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
• SMILES: CC(C)[C@@H]1CCC2(C)CC[C@]3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)[C@@H]5CCC43C)[C@@H]12
• InChI: InChI=1S/C37H56O2/c1-24(2)26-16-19-34(5)22-23-36(7)27(31(26)34)14-15-29-35(6)20-18-30(39-32(38)25-12-10-9-11-13-25)33(3,4)28(35)17-21-37(29,36)8/h9-13,24,26-31H,14-23H2,1-8H3/t26-,27?,28-,29?,30?,31+,34?,35?,36+,37?/m0/s1
• InChIKey: HKBALRMSUSSBAA-NZCPKTAKSA-N
• XLogP: 9.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate?

The IUPAC name of [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate (CID 45044133) is [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate.

What is the SMILES notation for [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate?

The canonical SMILES for [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate is CC(C)[C@@H]1CCC2(C)CC[C@]3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)[C@@H]5CCC43C)[C@@H]12.

What is the InChIKey of [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate?

The InChIKey is HKBALRMSUSSBAA-NZCPKTAKSA-N. The full InChI is InChI=1S/C37H56O2/c1-24(2)26-16-19-34(5)22-23-36(7)27(31(26)34)14-15-29-35(6)20-18-30(39-32(38)25-12-10-9-11-13-25)33(3,4)28(35)17-21-37(29,36)8/h9-13,24,26-31H,14-23H2,1-8H3/t26-,27?,28-,29?,30?,31+,34?,35?,36+,37?/m0/s1.

What are the key properties of [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate?

[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate has a molecular weight of 532.85 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate is sourced from PubChem (CID 45044133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).