[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C45H64N2O4 — CID 53494244

IUPAC[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCN(C(=O)/C=C/c6ccccc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C45H64N2O4/c1-31(48)51-37-19-20-42(6)35(41(37,4)5)18-21-44(8)36(42)16-15-33-34-30-40(2,3)22-24-45(34,25-23-43(33,44)7)39(50)47-28-26-46(27-29-47)38(49)17-14-32-12-10-9-11-13-32/h9-15,17,34-37H,16,18-30H2,1-8H3/b17-14+/t34-,35-,36+,37-,42-,43+,44+,45-/m0/s1
InChIKeyAIMFVPLZJWWNNJ-OHOJTPIISA-N
MW697.02 g/mol
LogP9.10
Rot. Bonds4

About [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 53494244) has the molecular formula C45H64N2O4 and a molecular weight of 697.02 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID53494244
Molecular FormulaC45H64N2O4
Molecular Weight697.02 g/mol
Exact Mass696.49
IUPAC Name[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCN(C(=O)/C=C/c6ccccc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C45H64N2O4/c1-31(48)51-37-19-20-42(6)35(41(37,4)5)18-21-44(8)36(42)16-15-33-34-30-40(2,3)22-24-45(34,25-23-43(33,44)7)39(50)47-28-26-46(27-29-47)38(49)17-14-32-12-10-9-11-13-32/h9-15,17,34-37H,16,18-30H2,1-8H3/b17-14+/t34-,35-,36+,37-,42-,43+,44+,45-/m0/s1
InChIKeyAIMFVPLZJWWNNJ-OHOJTPIISA-N
XLogP9.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 53494244) is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCN(C(=O)/C=C/c6ccccc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is AIMFVPLZJWWNNJ-OHOJTPIISA-N. The full InChI is InChI=1S/C45H64N2O4/c1-31(48)51-37-19-20-42(6)35(41(37,4)5)18-21-44(8)36(42)16-15-33-34-30-40(2,3)22-24-45(34,25-23-43(33,44)7)39(50)47-28-26-46(27-29-47)38(49)17-14-32-12-10-9-11-13-32/h9-15,17,34-37H,16,18-30H2,1-8H3/b17-14+/t34-,35-,36+,37-,42-,43+,44+,45-/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 697.02 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 53494244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).