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

C37H52N4O3 — CID 166632367

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-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)NCc4cn(CCC(C)C)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H52N4O3/c1-23(2)11-18-41-22-25(39-40-41)21-38-32(44)34(5)13-12-33(4)14-16-36(7)29-10-9-26-24(3)31(43)28(42)19-27(26)35(29,6)15-17-37(36,8)30(33)20-34/h9-10,19,22-23,30,43H,11-18,20-21H2,1-8H3,(H,38,44)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyBDWTWOVMVWJZNR-SUNMMQDUSA-N
MW600.85 g/mol
LogP7.57
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 166632367) has the molecular formula C37H52N4O3 and a molecular weight of 600.85 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID166632367
Molecular FormulaC37H52N4O3
Molecular Weight600.85 g/mol
Exact Mass600.40
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-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)NCc4cn(CCC(C)C)nn4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H52N4O3/c1-23(2)11-18-41-22-25(39-40-41)21-38-32(44)34(5)13-12-33(4)14-16-36(7)29-10-9-26-24(3)31(43)28(42)19-27(26)35(29,6)15-17-37(36,8)30(33)20-34/h9-10,19,22-23,30,43H,11-18,20-21H2,1-8H3,(H,38,44)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyBDWTWOVMVWJZNR-SUNMMQDUSA-N
XLogP7.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,4aS,6aR,6aS,14aS)-N-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 163322291
(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
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(2-methoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 59428287
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 155529135
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
N-[(2R,4aS,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetamide
CID 170730126
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 166632367) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-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)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-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)NCc4cn(CCC(C)C)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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is BDWTWOVMVWJZNR-SUNMMQDUSA-N. The full InChI is InChI=1S/C37H52N4O3/c1-23(2)11-18-41-22-25(39-40-41)21-38-32(44)34(5)13-12-33(4)14-16-36(7)29-10-9-26-24(3)31(43)28(42)19-27(26)35(29,6)15-17-37(36,8)30(33)20-34/h9-10,19,22-23,30,43H,11-18,20-21H2,1-8H3,(H,38,44)/t30-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 600.85 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-N-[[1-(3-methylbutyl)triazol-4-yl]methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 166632367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).