N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide

C28H35NO4 — CID 90280541

IUPACN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C28H35NO4/c1-17-22(29-26(33)18-9-6-5-7-10-18)16-23-27(2,3)11-8-12-28(23,4)24(17)25(32)19-13-20(30)15-21(31)14-19/h5-7,9-10,13-15,17,22-24,30-31H,8,11-12,16H2,1-4H3,(H,29,33)/t17-,22+,23-,24+,28-/m0/s1
InChIKeyLBRCLYOZQVUMSX-FKUBJEGUSA-N
MW449.59 g/mol
LogP5.57
Rot. Bonds4

About N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide

N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide (PubChem CID 90280541) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
PubChem CID90280541
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C28H35NO4/c1-17-22(29-26(33)18-9-6-5-7-10-18)16-23-27(2,3)11-8-12-28(23,4)24(17)25(32)19-13-20(30)15-21(31)14-19/h5-7,9-10,13-15,17,22-24,30-31H,8,11-12,16H2,1-4H3,(H,29,33)/t17-,22+,23-,24+,28-/m0/s1
InChIKeyLBRCLYOZQVUMSX-FKUBJEGUSA-N
XLogP5.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide?
The IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide (CID 90280541) is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide is C[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide?
The InChIKey is LBRCLYOZQVUMSX-FKUBJEGUSA-N. The full InChI is InChI=1S/C28H35NO4/c1-17-22(29-26(33)18-9-6-5-7-10-18)16-23-27(2,3)11-8-12-28(23,4)24(17)25(32)19-13-20(30)15-21(31)14-19/h5-7,9-10,13-15,17,22-24,30-31H,8,11-12,16H2,1-4H3,(H,29,33)/t17-,22+,23-,24+,28-/m0/s1.
What are the key properties of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide?
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide has a molecular weight of 449.59 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide is sourced from PubChem (CID 90280541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).