(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C37H55NO2 — CID 44563343

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)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]2C1
InChIInChI=1S/C37H55NO2/c1-32(2)19-21-37(31(40)38-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,39H,14-24H2,1-7H3,(H,38,40)/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
InChIKeyYWXYIQJXIIUZMR-GBVPUKILSA-N
MW545.85 g/mol
LogP8.47
Rot. Bonds3

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 44563343) has the molecular formula C37H55NO2 and a molecular weight of 545.85 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID44563343
Molecular FormulaC37H55NO2
Molecular Weight545.85 g/mol
Exact Mass545.42
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)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]2C1
InChIInChI=1S/C37H55NO2/c1-32(2)19-21-37(31(40)38-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,39H,14-24H2,1-7H3,(H,38,40)/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
InChIKeyYWXYIQJXIIUZMR-GBVPUKILSA-N
XLogP8.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 44563343) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCc3ccccc3)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]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is YWXYIQJXIIUZMR-GBVPUKILSA-N. The full InChI is InChI=1S/C37H55NO2/c1-32(2)19-21-37(31(40)38-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,39H,14-24H2,1-7H3,(H,38,40)/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 545.85 g/mol, XLogP of 8.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-benzyl-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 44563343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).