(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C36H45NO3 — CID 25197169

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45NO3/c1-23-25-12-13-28-34(4,26(25)20-27(38)30(23)39)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(40)37-22-24-10-8-7-9-11-24/h7-13,20,29,39H,14-19,21-22H2,1-6H3,(H,37,40)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyZEXSHDSVCZQLCO-WFVGHVPHSA-N
MW539.76 g/mol
LogP7.93
Rot. Bonds3

About (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 25197169) has the molecular formula C36H45NO3 and a molecular weight of 539.76 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID25197169
Molecular FormulaC36H45NO3
Molecular Weight539.76 g/mol
Exact Mass539.34
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45NO3/c1-23-25-12-13-28-34(4,26(25)20-27(38)30(23)39)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(40)37-22-24-10-8-7-9-11-24/h7-13,20,29,39H,14-19,21-22H2,1-6H3,(H,37,40)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyZEXSHDSVCZQLCO-WFVGHVPHSA-N
XLogP7.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 25197169) is (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccccc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is ZEXSHDSVCZQLCO-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H45NO3/c1-23-25-12-13-28-34(4,26(25)20-27(38)30(23)39)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(40)37-22-24-10-8-7-9-11-24/h7-13,20,29,39H,14-19,21-22H2,1-6H3,(H,37,40)/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 539.76 g/mol, XLogP of 7.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 25197169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).