(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate

C37H44NO8- — CID 163137505

IUPAC(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILESCOc1cccc2c1cc(N([O-])O)c1c(C(=O)OCC3(O)CC45CCC6C(C)(C)CCCC6(C)C4CCC3C5)cc3c(c12)OCO3
InChIInChI=1S/C37H44NO8/c1-34(2)12-6-13-35(3)28(34)11-14-36-17-21(9-10-29(35)36)37(40,18-36)19-44-33(39)24-16-27-32(46-20-45-27)31-22-7-5-8-26(43-4)23(22)15-25(30(24)31)38(41)42/h5,7-8,15-16,21,28-29,40-41H,6,9-14,17-20H2,1-4H3/q-1
InChIKeyJYUGVJAJONCRQX-UHFFFAOYSA-N
MW630.76 g/mol
LogP7.74
Rot. Bonds5

About (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate

(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate (PubChem CID 163137505) has the molecular formula C37H44NO8- and a molecular weight of 630.76 g/mol. Its IUPAC name is (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate
PubChem CID163137505
Molecular FormulaC37H44NO8-
Molecular Weight630.76 g/mol
Exact Mass630.31
IUPAC Name(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILESCOc1cccc2c1cc(N([O-])O)c1c(C(=O)OCC3(O)CC45CCC6C(C)(C)CCCC6(C)C4CCC3C5)cc3c(c12)OCO3
InChIInChI=1S/C37H44NO8/c1-34(2)12-6-13-35(3)28(34)11-14-36-17-21(9-10-29(35)36)37(40,18-36)19-44-33(39)24-16-27-32(46-20-45-27)31-22-7-5-8-26(43-4)23(22)15-25(30(24)31)38(41)42/h5,7-8,15-16,21,28-29,40-41H,6,9-14,17-20H2,1-4H3/q-1
InChIKeyJYUGVJAJONCRQX-UHFFFAOYSA-N
XLogP7.74
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate with MolForge

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Related Compounds

(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 101021524
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
[5-(carboxymethyl)-8-methoxynaphtho[2,1-g][1,3]benzodioxol-6-yl]-dihydroxyazanium
CID 163182722
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 163075438
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
6-(dihydroxyamino)-7-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
CID 163120009
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid
CID 59624189

Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate?
The IUPAC name of (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate (CID 163137505) is (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate.
What is the SMILES notation for (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate?
The canonical SMILES for (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate is COc1cccc2c1cc(N([O-])O)c1c(C(=O)OCC3(O)CC45CCC6C(C)(C)CCCC6(C)C4CCC3C5)cc3c(c12)OCO3.
What is the InChIKey of (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate?
The InChIKey is JYUGVJAJONCRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44NO8/c1-34(2)12-6-13-35(3)28(34)11-14-36-17-21(9-10-29(35)36)37(40,18-36)19-44-33(39)24-16-27-32(46-20-45-27)31-22-7-5-8-26(43-4)23(22)15-25(30(24)31)38(41)42/h5,7-8,15-16,21,28-29,40-41H,6,9-14,17-20H2,1-4H3/q-1.
What are the key properties of (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate?
(14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate has a molecular weight of 630.76 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl 6-[hydroxy(oxido)amino]-8-methoxynaphtho[1,2-e][1,3]benzodioxole-5-carboxylate is sourced from PubChem (CID 163137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).