4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate

C45H64O7 — CID 10842560

About 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate

4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate (PubChem CID 10842560) has the molecular formula C45H64O7 and a molecular weight of 717.00 g/mol. Its IUPAC name is 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate
• PubChem CID: 10842560
• Molecular Formula: C45H64O7
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.47
• IUPAC Name: 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40+,42-,43+,44+,45+/m0/s1
• InChIKey: JTYJREBXUVSAHQ-JYDGLHDLSA-N
• XLogP: 9.86
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate?

The IUPAC name of 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate (CID 10842560) is 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate.

What is the SMILES notation for 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate?

The canonical SMILES for 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate is C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate?

The InChIKey is JTYJREBXUVSAHQ-JYDGLHDLSA-N. The full InChI is InChI=1S/C45H64O7/c1-9-50-37(47)18-19-38(48)51-28-45-25-20-32(29(2)3)40(45)33-15-16-35-42(6)23-22-36(52-39(49)17-12-30-10-13-31(46)14-11-30)41(4,5)34(42)21-24-44(35,8)43(33,7)26-27-45/h10-14,17,32-36,40,46H,2,9,15-16,18-28H2,1,3-8H3/b17-12+/t32-,33+,34-,35+,36-,40+,42-,43+,44+,45+/m0/s1.

What are the key properties of 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate?

4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate has a molecular weight of 717.00 g/mol, XLogP of 9.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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] 1-O-ethyl butanedioate is sourced from PubChem (CID 10842560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).