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

C39H58O2 — CID 162871361

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

[(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate (PubChem CID 162871361) has the molecular formula C39H58O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
• PubChem CID: 162871361
• Molecular Formula: C39H58O2
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.44
• IUPAC Name: [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)CCc6ccccc6)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C39H58O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-13,28-32,34H,1,14-25H2,2-8H3/t28-,29-,30+,31-,32-,34+,36-,37+,38-,39-/m0/s1
• InChIKey: BXSJJYBMAUOEPV-OCZAGYHLSA-N
• XLogP: 10.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate?

The IUPAC name of [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate (CID 162871361) is [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate.

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

The canonical SMILES for [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate is C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)CCc6ccccc6)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12.

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

The InChIKey is BXSJJYBMAUOEPV-OCZAGYHLSA-N. The full InChI is InChI=1S/C39H58O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-13,28-32,34H,1,14-25H2,2-8H3/t28-,29-,30+,31-,32-,34+,36-,37+,38-,39-/m0/s1.

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

[(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate has a molecular weight of 558.89 g/mol, XLogP of 10.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aS,5bS,7aS,9S,11aS,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate is sourced from PubChem (CID 162871361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).