2-[4-(4-propan-2-ylbenzoyl)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

C46H70N2O4 — CID 71449496

IUPAC2-[4-(4-propan-2-ylbenzoyl)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
SMILESCC(C)c1ccc(C(=O)N2CCN(CCOC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1
InChIInChI=1S/C46H70N2O4/c1-30(2)33-10-12-34(13-11-33)40(50)48-26-24-47(25-27-48)28-29-52-41(51)46-21-16-31(3)32(4)39(46)35-14-15-37-43(7)19-18-38(49)42(5,6)36(43)17-20-45(37,9)44(35,8)22-23-46/h10-14,30-32,36-39,49H,15-29H2,1-9H3/t31-,32+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1
InChIKeyDXBSRHLINMZVSE-NZNXTFRCSA-N
MW715.08 g/mol
LogP9.13
Rot. Bonds6

About 2-[4-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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 71449496) has the molecular formula C46H70N2O4 and a molecular weight of 715.08 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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 CID71449496
Molecular FormulaC46H70N2O4
Molecular Weight715.08 g/mol
Exact Mass714.53
IUPAC Name2-[4-(4-propan-2-ylbenzoyl)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
SMILESCC(C)c1ccc(C(=O)N2CCN(CCOC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1
InChIInChI=1S/C46H70N2O4/c1-30(2)33-10-12-34(13-11-33)40(50)48-26-24-47(25-27-48)28-29-52-41(51)46-21-16-31(3)32(4)39(46)35-14-15-37-43(7)19-18-38(49)42(5,6)36(43)17-20-45(37,9)44(35,8)22-23-46/h10-14,30-32,36-39,49H,15-29H2,1-9H3/t31-,32+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1
InChIKeyDXBSRHLINMZVSE-NZNXTFRCSA-N
XLogP9.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.08
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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 71449496) is 2-[4-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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 CC(C)c1ccc(C(=O)N2CCN(CCOC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-propan-2-ylbenzoyl)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 DXBSRHLINMZVSE-NZNXTFRCSA-N. The full InChI is InChI=1S/C46H70N2O4/c1-30(2)33-10-12-34(13-11-33)40(50)48-26-24-47(25-27-48)28-29-52-41(51)46-21-16-31(3)32(4)39(46)35-14-15-37-43(7)19-18-38(49)42(5,6)36(43)17-20-45(37,9)44(35,8)22-23-46/h10-14,30-32,36-39,49H,15-29H2,1-9H3/t31-,32+,36+,37-,38+,39+,43+,44-,45-,46+/m1/s1.
What are the key properties of 2-[4-(4-propan-2-ylbenzoyl)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-(4-propan-2-ylbenzoyl)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 715.08 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylbenzoyl)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 71449496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).