[(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate

C39H56O3 — CID 124901121

About [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate

[(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 124901121) has the molecular formula C39H56O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 124901121
• Molecular Formula: C39H56O3
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.42
• IUPAC Name: [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-42-33(41)16-13-27-11-9-8-10-12-27)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(40)35(3,4)30(36)18-21-38(31,37)7/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+/t28-,29+,30+,31-,32+,34+,36-,37+,38-,39-/m0/s1
• InChIKey: LXCNPSDULNZQOW-UWBCFOABSA-N
• XLogP: 9.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate (CID 124901121) is [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate is C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is LXCNPSDULNZQOW-UWBCFOABSA-N. The full InChI is InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-42-33(41)16-13-27-11-9-8-10-12-27)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(40)35(3,4)30(36)18-21-38(31,37)7/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+/t28-,29+,30+,31-,32+,34+,36-,37+,38-,39-/m0/s1.

What are the key properties of [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate?

[(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 572.87 g/mol, XLogP of 9.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-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]chrysen-3a-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 124901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).