(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C45H66N2O5 — CID 134136006

About (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 134136006) has the molecular formula C45H66N2O5 and a molecular weight of 715.03 g/mol. Its IUPAC name is (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 134136006
• Molecular Formula: C45H66N2O5
• Molecular Weight: 715.03 g/mol
• Exact Mass: 714.50
• IUPAC Name: (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4)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/C45H66N2O5/c1-29(2)31-16-21-45(40(50)47-26-24-46(25-27-47)38(49)15-11-30-10-13-33(51-8)34(28-30)52-9)23-22-43(6)32(39(31)45)12-14-36-42(5)19-18-37(48)41(3,4)35(42)17-20-44(36,43)7/h10-11,13,15,28,31-32,35-37,39,48H,1,12,14,16-27H2,2-9H3/b15-11+/t31-,32+,35-,36+,37-,39+,42-,43+,44+,45-/m0/s1
• InChIKey: WBUBURZYIXGEAL-UGYIRKHPSA-N
• XLogP: 8.41
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 134136006) is (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4)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 (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?

The InChIKey is WBUBURZYIXGEAL-UGYIRKHPSA-N. The full InChI is InChI=1S/C45H66N2O5/c1-29(2)31-16-21-45(40(50)47-26-24-46(25-27-47)38(49)15-11-30-10-13-33(51-8)34(28-30)52-9)23-22-43(6)32(39(31)45)12-14-36-42(5)19-18-37(48)41(3,4)35(42)17-20-44(36,43)7/h10-11,13,15,28,31-32,35-37,39,48H,1,12,14,16-27H2,2-9H3/b15-11+/t31-,32+,35-,36+,37-,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?

(E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 715.03 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,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]chrysene-3a-carbonyl]piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).