2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C45H64N2O4 — CID 71558348

IUPAC2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C45H64N2O4/c1-31(2)33-17-22-45(40(50)51-30-29-46-25-27-47(28-26-46)38(49)16-13-32-11-9-8-10-12-32)24-23-43(6)34(39(33)45)14-15-36-42(5)20-19-37(48)41(3,4)35(42)18-21-44(36,43)7/h8-13,16,33-36,39H,1,14-15,17-30H2,2-7H3/b16-13+/t33-,34+,35-,36+,39+,42-,43+,44+,45-/m0/s1
InChIKeyCVIAFZWULYSBFM-NEFCJRGFSA-N
MW697.02 g/mol
LogP8.61
Rot. Bonds7

About 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 71558348) has the molecular formula C45H64N2O4 and a molecular weight of 697.02 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Name2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
PubChem CID71558348
Molecular FormulaC45H64N2O4
Molecular Weight697.02 g/mol
Exact Mass696.49
IUPAC Name2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C45H64N2O4/c1-31(2)33-17-22-45(40(50)51-30-29-46-25-27-47(28-26-46)38(49)16-13-32-11-9-8-10-12-32)24-23-43(6)34(39(33)45)14-15-36-42(5)20-19-37(48)41(3,4)35(42)18-21-44(36,43)7/h8-13,16,33-36,39H,1,14-15,17-30H2,2-7H3/b16-13+/t33-,34+,35-,36+,39+,42-,43+,44+,45-/m0/s1
InChIKeyCVIAFZWULYSBFM-NEFCJRGFSA-N
XLogP8.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 71558348) is 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)/C=C/c4ccccc4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is CVIAFZWULYSBFM-NEFCJRGFSA-N. The full InChI is InChI=1S/C45H64N2O4/c1-31(2)33-17-22-45(40(50)51-30-29-46-25-27-47(28-26-46)38(49)16-13-32-11-9-8-10-12-32)24-23-43(6)34(39(33)45)14-15-36-42(5)20-19-37(48)41(3,4)35(42)18-21-44(36,43)7/h8-13,16,33-36,39H,1,14-15,17-30H2,2-7H3/b16-13+/t33-,34+,35-,36+,39+,42-,43+,44+,45-/m0/s1.
What are the key properties of 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 697.02 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 71558348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).