4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C56H75ClN2O8 — CID 162648025

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 162648025) has the molecular formula C56H75ClN2O8 and a molecular weight of 939.67 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 162648025
• Molecular Formula: C56H75ClN2O8
• Molecular Weight: 939.67 g/mol
• Exact Mass: 938.52
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(O)c(OCc5cccc(Cl)c5)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C56H75ClN2O8/c1-35(2)39-19-24-56(49(63)59-29-27-58(28-30-59)46(61)18-14-36-13-16-41(60)42(32-36)66-34-37-11-10-12-38(57)31-37)26-25-54(8)40(48(39)56)15-17-44-53(7)22-21-45(67-47(62)33-51(3,4)50(64)65)52(5,6)43(53)20-23-55(44,54)9/h10-14,16,18,31-32,39-40,43-45,48,60H,1,15,17,19-30,33-34H2,2-9H3,(H,64,65)/b18-14+/t39-,40+,43-,44+,45-,48+,53-,54+,55+,56-/m0/s1
• InChIKey: LLLHLKAUTADHGW-MUQULHGBSA-N
• XLogP: 11.38
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.67
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 162648025) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(O)c(OCc5cccc(Cl)c5)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is LLLHLKAUTADHGW-MUQULHGBSA-N. The full InChI is InChI=1S/C56H75ClN2O8/c1-35(2)39-19-24-56(49(63)59-29-27-58(28-30-59)46(61)18-14-36-13-16-41(60)42(32-36)66-34-37-11-10-12-38(57)31-37)26-25-54(8)40(48(39)56)15-17-44-53(7)22-21-45(67-47(62)33-51(3,4)50(64)65)52(5,6)43(53)20-23-55(44,54)9/h10-14,16,18,31-32,39-40,43-45,48,60H,1,15,17,19-30,33-34H2,2-9H3,(H,64,65)/b18-14+/t39-,40+,43-,44+,45-,48+,53-,54+,55+,56-/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 939.67 g/mol, XLogP of 11.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-[(E)-3-[3-[(3-chlorophenyl)methoxy]-4-hydroxyphenyl]prop-2-enoyl]piperazine-1-carbonyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 162648025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).