2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C44H66N2O4 — CID 71453118

IUPAC2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESCc1ccccc1C(=O)N1CCN(CCOC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C44H66N2O4/c1-29-15-20-44(39(49)50-28-27-45-23-25-46(26-24-45)38(48)32-12-10-9-11-30(32)2)22-21-42(7)33(37(44)31(29)3)13-14-35-41(6)18-17-36(47)40(4,5)34(41)16-19-43(35,42)8/h9-13,29,31,34-37,47H,14-28H2,1-8H3/t29-,31+,34+,35-,36+,37+,41+,42-,43-,44+/m1/s1
InChIKeyJCWJGRCJLJIHPR-NLGRDQJKSA-N
MW687.02 g/mol
LogP8.31
Rot. Bonds5

About 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 71453118) has the molecular formula C44H66N2O4 and a molecular weight of 687.02 g/mol. Its IUPAC name is 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Name2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID71453118
Molecular FormulaC44H66N2O4
Molecular Weight687.02 g/mol
Exact Mass686.50
IUPAC Name2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESCc1ccccc1C(=O)N1CCN(CCOC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C44H66N2O4/c1-29-15-20-44(39(49)50-28-27-45-23-25-46(26-24-45)38(48)32-12-10-9-11-30(32)2)22-21-42(7)33(37(44)31(29)3)13-14-35-41(6)18-17-36(47)40(4,5)34(41)16-19-43(35,42)8/h9-13,29,31,34-37,47H,14-28H2,1-8H3/t29-,31+,34+,35-,36+,37+,41+,42-,43-,44+/m1/s1
InChIKeyJCWJGRCJLJIHPR-NLGRDQJKSA-N
XLogP8.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 71453118) is 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is Cc1ccccc1C(=O)N1CCN(CCOC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.
What is the InChIKey of 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The InChIKey is JCWJGRCJLJIHPR-NLGRDQJKSA-N. The full InChI is InChI=1S/C44H66N2O4/c1-29-15-20-44(39(49)50-28-27-45-23-25-46(26-24-45)38(48)32-12-10-9-11-30(32)2)22-21-42(7)33(37(44)31(29)3)13-14-35-41(6)18-17-36(47)40(4,5)34(41)16-19-43(35,42)8/h9-13,29,31,34-37,47H,14-28H2,1-8H3/t29-,31+,34+,35-,36+,37+,41+,42-,43-,44+/m1/s1.
What are the key properties of 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 687.02 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 71453118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).