[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

C44H66ClN3O3 — CID 18655738

IUPAC[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-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(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C44H66ClN3O3/c1-30(49)51-37-16-17-42(6)35(39(37,2)3)15-18-44(8)36(42)14-13-31-32-29-41(5,20-19-40(32,4)21-22-43(31,44)7)38(50)46-23-24-47-25-27-48(28-26-47)34-12-10-9-11-33(34)45/h9-13,32,35-37H,14-29H2,1-8H3,(H,46,50)/t32-,35?,36+,37-,40+,41?,42-,43+,44+/m0/s1
InChIKeyZWJROOYYEPJJQL-YYBDDMPSSA-N
MW720.48 g/mol
LogP9.31
Rot. Bonds6

About [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 18655738) has the molecular formula C44H66ClN3O3 and a molecular weight of 720.48 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
PubChem CID18655738
Molecular FormulaC44H66ClN3O3
Molecular Weight720.48 g/mol
Exact Mass719.48
IUPAC Name[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-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(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C44H66ClN3O3/c1-30(49)51-37-16-17-42(6)35(39(37,2)3)15-18-44(8)36(42)14-13-31-32-29-41(5,20-19-40(32,4)21-22-43(31,44)7)38(50)46-23-24-47-25-27-48(28-26-47)34-12-10-9-11-33(34)45/h9-13,32,35-37H,14-29H2,1-8H3,(H,46,50)/t32-,35?,36+,37-,40+,41?,42-,43+,44+/m0/s1
InChIKeyZWJROOYYEPJJQL-YYBDDMPSSA-N
XLogP9.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.48
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate (CID 18655738) is [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-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,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-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(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is ZWJROOYYEPJJQL-YYBDDMPSSA-N. The full InChI is InChI=1S/C44H66ClN3O3/c1-30(49)51-37-16-17-42(6)35(39(37,2)3)15-18-44(8)36(42)14-13-31-32-29-41(5,20-19-40(32,4)21-22-43(31,44)7)38(50)46-23-24-47-25-27-48(28-26-47)34-12-10-9-11-33(34)45/h9-13,32,35-37H,14-29H2,1-8H3,(H,46,50)/t32-,35?,36+,37-,40+,41?,42-,43+,44+/m0/s1.
What are the key properties of [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate?
[(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 720.48 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aS,12aR,14aR,14bR)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 18655738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).