2-[4-(2,4-difluorobenzoyl)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

C43H62F2N2O4 — CID 71460323

IUPAC2-[4-(2,4-difluorobenzoyl)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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)cc4F)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H62F2N2O4/c1-27-12-17-43(38(50)51-25-24-46-20-22-47(23-21-46)37(49)30-9-8-29(44)26-32(30)45)19-18-41(6)31(36(43)28(27)2)10-11-34-40(5)15-14-35(48)39(3,4)33(40)13-16-42(34,41)7/h8-10,26-28,33-36,48H,11-25H2,1-7H3/t27-,28+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
InChIKeyHRVDIZHCOAUTCG-OXSKOZMDSA-N
MW708.97 g/mol
LogP8.28
Rot. Bonds5

About 2-[4-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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 71460323) has the molecular formula C43H62F2N2O4 and a molecular weight of 708.97 g/mol. Its IUPAC name is 2-[4-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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 CID71460323
Molecular FormulaC43H62F2N2O4
Molecular Weight708.97 g/mol
Exact Mass708.47
IUPAC Name2-[4-(2,4-difluorobenzoyl)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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)cc4F)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C43H62F2N2O4/c1-27-12-17-43(38(50)51-25-24-46-20-22-47(23-21-46)37(49)30-9-8-29(44)26-32(30)45)19-18-41(6)31(36(43)28(27)2)10-11-34-40(5)15-14-35(48)39(3,4)33(40)13-16-42(34,41)7/h8-10,26-28,33-36,48H,11-25H2,1-7H3/t27-,28+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
InChIKeyHRVDIZHCOAUTCG-OXSKOZMDSA-N
XLogP8.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2,4-difluorobenzoyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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 71460323) is 2-[4-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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 C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)cc4F)CC3)CC[C@]3(C)C(=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 2-[4-(2,4-difluorobenzoyl)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 HRVDIZHCOAUTCG-OXSKOZMDSA-N. The full InChI is InChI=1S/C43H62F2N2O4/c1-27-12-17-43(38(50)51-25-24-46-20-22-47(23-21-46)37(49)30-9-8-29(44)26-32(30)45)19-18-41(6)31(36(43)28(27)2)10-11-34-40(5)15-14-35(48)39(3,4)33(40)13-16-42(34,41)7/h8-10,26-28,33-36,48H,11-25H2,1-7H3/t27-,28+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1.
What are the key properties of 2-[4-(2,4-difluorobenzoyl)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-(2,4-difluorobenzoyl)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 708.97 g/mol, XLogP of 8.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorobenzoyl)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 71460323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).