(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C36H45N5O3S — CID 166629954

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-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)NCc4cn(Cc5nccs5)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45N5O3S/c1-22-24-7-8-27-34(4,25(24)17-26(42)30(22)43)12-14-36(6)28-18-33(3,10-9-32(28,2)11-13-35(27,36)5)31(44)38-19-23-20-41(40-39-23)21-29-37-15-16-45-29/h7-8,15-17,20,28,43H,9-14,18-19,21H2,1-6H3,(H,38,44)/t28-,32-,33-,34+,35-,36+/m1/s1
InChIKeyGJQSIGCKFMWMGG-VZTVURHLSA-N
MW627.86 g/mol
LogP7.03
Rot. Bonds5

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 166629954) has the molecular formula C36H45N5O3S and a molecular weight of 627.86 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID166629954
Molecular FormulaC36H45N5O3S
Molecular Weight627.86 g/mol
Exact Mass627.32
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-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)NCc4cn(Cc5nccs5)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H45N5O3S/c1-22-24-7-8-27-34(4,25(24)17-26(42)30(22)43)12-14-36(6)28-18-33(3,10-9-32(28,2)11-13-35(27,36)5)31(44)38-19-23-20-41(40-39-23)21-29-37-15-16-45-29/h7-8,15-17,20,28,43H,9-14,18-19,21H2,1-6H3,(H,38,44)/t28-,32-,33-,34+,35-,36+/m1/s1
InChIKeyGJQSIGCKFMWMGG-VZTVURHLSA-N
XLogP7.03
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.86
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-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)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 166629954) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-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)NCc4cn(Cc5nccs5)nn4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is GJQSIGCKFMWMGG-VZTVURHLSA-N. The full InChI is InChI=1S/C36H45N5O3S/c1-22-24-7-8-27-34(4,25(24)17-26(42)30(22)43)12-14-36(6)28-18-33(3,10-9-32(28,2)11-13-35(27,36)5)31(44)38-19-23-20-41(40-39-23)21-29-37-15-16-45-29/h7-8,15-17,20,28,43H,9-14,18-19,21H2,1-6H3,(H,38,44)/t28-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 627.86 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]methyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 166629954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).