(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide

C32H47NO3 — CID 143767437

IUPAC(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide
SMILESCC[C@@]1(C)C2=CC(=O)C(O)=C(C)C2=CC=C1[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)N(C)C)C[C@H]2C1(C)C
InChIInChI=1S/C32H47NO3/c1-11-31(7)22-18-23(34)26(35)20(2)21(22)12-13-24(31)32(8)17-16-29(5)14-15-30(6,27(36)33(9)10)19-25(29)28(32,3)4/h12-13,18,25,35H,11,14-17,19H2,1-10H3/t25-,29+,30+,31-,32+/m0/s1
InChIKeyWYNSKHWMTOJOIB-BEJMMGEESA-N
MW493.73 g/mol
LogP7.34
Rot. Bonds3

About (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide

(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide (PubChem CID 143767437) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide
PubChem CID143767437
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide
SMILESCC[C@@]1(C)C2=CC(=O)C(O)=C(C)C2=CC=C1[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)N(C)C)C[C@H]2C1(C)C
InChIInChI=1S/C32H47NO3/c1-11-31(7)22-18-23(34)26(35)20(2)21(22)12-13-24(31)32(8)17-16-29(5)14-15-30(6,27(36)33(9)10)19-25(29)28(32,3)4/h12-13,18,25,35H,11,14-17,19H2,1-10H3/t25-,29+,30+,31-,32+/m0/s1
InChIKeyWYNSKHWMTOJOIB-BEJMMGEESA-N
XLogP7.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide with MolForge

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Related Compounds

(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
(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,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;N-methylmethanamine;hydrochloride
CID 158354174
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
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-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
(6aS,6bS,8aS,11R,12aR,14aR)-11-[(dimethylamino)methyl]-6a-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146609988
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 170196358
(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-(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide?
The IUPAC name of (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide (CID 143767437) is (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide?
The canonical SMILES for (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide is CC[C@@]1(C)C2=CC(=O)C(O)=C(C)C2=CC=C1[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)N(C)C)C[C@H]2C1(C)C.
What is the InChIKey of (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide?
The InChIKey is WYNSKHWMTOJOIB-BEJMMGEESA-N. The full InChI is InChI=1S/C32H47NO3/c1-11-31(7)22-18-23(34)26(35)20(2)21(22)12-13-24(31)32(8)17-16-29(5)14-15-30(6,27(36)33(9)10)19-25(29)28(32,3)4/h12-13,18,25,35H,11,14-17,19H2,1-10H3/t25-,29+,30+,31-,32+/m0/s1.
What are the key properties of (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide?
(2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide has a molecular weight of 493.73 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7S,8aR)-7-[(1R)-1-ethyl-6-hydroxy-1,5-dimethyl-7-oxonaphthalen-2-yl]-N,N,2,4a,7,8,8-heptamethyl-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxamide is sourced from PubChem (CID 143767437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).