[(1S,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-(4-methoxyphenyl)prop-2-enoate

C40H58O4 — CID 124900224

About [(1S,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-(4-methoxyphenyl)prop-2-enoate

[(1S,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-(4-methoxyphenyl)prop-2-enoate (PubChem CID 124900224) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(1S,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-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,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-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 124900224
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: [(1S,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-(4-methoxyphenyl)prop-2-enoate
• SMILES: C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccc(OC)cc3)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/C40H58O4/c1-26(2)29-17-22-40(25-44-34(42)16-11-27-9-12-28(43-8)13-10-27)24-23-38(6)30(35(29)40)14-15-32-37(5)20-19-33(41)36(3,4)31(37)18-21-39(32,38)7/h9-13,16,29-33,35,41H,1,14-15,17-25H2,2-8H3/b16-11+/t29-,30-,31-,32+,33-,35-,37+,38-,39+,40+/m1/s1
• InChIKey: BTKOBXLKOUNJAZ-YFWIUERUSA-N
• XLogP: 9.27
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [(1S,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-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1S,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-(4-methoxyphenyl)prop-2-enoate (CID 124900224) is [(1S,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-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1S,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-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1S,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-(4-methoxyphenyl)prop-2-enoate is C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccc(OC)cc3)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 [(1S,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-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is BTKOBXLKOUNJAZ-YFWIUERUSA-N. The full InChI is InChI=1S/C40H58O4/c1-26(2)29-17-22-40(25-44-34(42)16-11-27-9-12-28(43-8)13-10-27)24-23-38(6)30(35(29)40)14-15-32-37(5)20-19-33(41)36(3,4)31(37)18-21-39(32,38)7/h9-13,16,29-33,35,41H,1,14-15,17-25H2,2-8H3/b16-11+/t29-,30-,31-,32+,33-,35-,37+,38-,39+,40+/m1/s1.

What are the key properties of [(1S,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-(4-methoxyphenyl)prop-2-enoate?

[(1S,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-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 602.90 g/mol, XLogP of 9.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 124900224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).