2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate

C25H41NO4 — CID 163120308

IUPAC2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC4C[NH+](CC(=O)[O-])CCC4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H41NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h18-21H,5-16H2,1-4H3,(H,28,29)/t18?,19?,20-,21-,23+,24-,25-/m0/s1
InChIKeyHDHWIVDFSOELMI-NNRMBCRLSA-N
MW419.61 g/mol
LogP1.84
Rot. Bonds4

About 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate

2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate (PubChem CID 163120308) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate.

Molecular Properties

Compound Name2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
PubChem CID163120308
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC4C[NH+](CC(=O)[O-])CCC4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H41NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h18-21H,5-16H2,1-4H3,(H,28,29)/t18?,19?,20-,21-,23+,24-,25-/m0/s1
InChIKeyHDHWIVDFSOELMI-NNRMBCRLSA-N
XLogP1.84
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate?
The IUPAC name of 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate (CID 163120308) is 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate.
What is the SMILES notation for 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate?
The canonical SMILES for 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC4C[NH+](CC(=O)[O-])CCC4[C@]3(C)CC[C@@H]12.
What is the InChIKey of 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate?
The InChIKey is HDHWIVDFSOELMI-NNRMBCRLSA-N. The full InChI is InChI=1S/C25H41NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h18-21H,5-16H2,1-4H3,(H,28,29)/t18?,19?,20-,21-,23+,24-,25-/m0/s1.
What are the key properties of 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate?
2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate has a molecular weight of 419.61 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate is sourced from PubChem (CID 163120308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).