(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol

C29H40NO4+ — CID 67686513

IUPAC(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
SMILESCO[C@@]12CC(=C3[C@@H]4Cc5ccc(O)c6c5[C@]3(CC[N@+]4(C)CC3CC3)[C@@H]1O6)[C@H]2C(C)(O)C(C)(C)C
InChIInChI=1S/C29H39NO4/c1-26(2,3)27(4,32)24-18-14-29(24,33-6)25-28-11-12-30(5,15-16-7-8-16)19(22(18)28)13-17-9-10-20(31)23(34-25)21(17)28/h9-10,16,19,24-25,32H,7-8,11-15H2,1-6H3/p+1/t19-,24-,25-,27?,28-,29+,30+/m0/s1
InChIKeyKACRITXBADDXGH-DVKGMWEHSA-O
MW466.64 g/mol
LogP4.09
Rot. Bonds4

About (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol

(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol (PubChem CID 67686513) has the molecular formula C29H40NO4+ and a molecular weight of 466.64 g/mol. Its IUPAC name is (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol.

Molecular Properties

Compound Name(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
PubChem CID67686513
Molecular FormulaC29H40NO4+
Molecular Weight466.64 g/mol
Exact Mass466.30
IUPAC Name(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
SMILESCO[C@@]12CC(=C3[C@@H]4Cc5ccc(O)c6c5[C@]3(CC[N@+]4(C)CC3CC3)[C@@H]1O6)[C@H]2C(C)(O)C(C)(C)C
InChIInChI=1S/C29H39NO4/c1-26(2,3)27(4,32)24-18-14-29(24,33-6)25-28-11-12-30(5,15-16-7-8-16)19(22(18)28)13-17-9-10-20(31)23(34-25)21(17)28/h9-10,16,19,24-25,32H,7-8,11-15H2,1-6H3/p+1/t19-,24-,25-,27?,28-,29+,30+/m0/s1
InChIKeyKACRITXBADDXGH-DVKGMWEHSA-O
XLogP4.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol with MolForge

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Related Compounds

(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293
(1S,2R,4R,5S,9R,10R,18R)-9-(cyclopropylmethyl)-4-(2-hydroxy-3,3-dimethylbutan-2-yl)-5-methoxy-9-methyl-17-oxa-9-azoniaheptacyclo[10.6.1.01,7.02,7.02,10.05,18.016,19]nonadeca-12(19),13,15-trien-15-ol
CID 67685249
ethyl (1S,5R,14R,15R)-15-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-10,14-dimethoxy-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraene-4-carboxylate
CID 70966165
(2S,5R,6R,14S,15S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-olate
CID 50917089
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698
(14S,15S)-14-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-12-oxa-4-azahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol
CID 70897563
(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate
CID 68806057
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-5-methyl-16-[(4-methylphenyl)methoxymethyl]-13-oxa-5-azoniahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71585323
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,6,6,9-tetrahydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 59509301
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The IUPAC name of (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol (CID 67686513) is (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol.
What is the SMILES notation for (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The canonical SMILES for (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol is CO[C@@]12CC(=C3[C@@H]4Cc5ccc(O)c6c5[C@]3(CC[N@+]4(C)CC3CC3)[C@@H]1O6)[C@H]2C(C)(O)C(C)(C)C.
What is the InChIKey of (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
The InChIKey is KACRITXBADDXGH-DVKGMWEHSA-O. The full InChI is InChI=1S/C29H39NO4/c1-26(2,3)27(4,32)24-18-14-29(24,33-6)25-28-11-12-30(5,15-16-7-8-16)19(22(18)28)13-17-9-10-20(31)23(34-25)21(17)28/h9-10,16,19,24-25,32H,7-8,11-15H2,1-6H3/p+1/t19-,24-,25-,27?,28-,29+,30+/m0/s1.
What are the key properties of (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol?
(1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol has a molecular weight of 466.64 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,13S,14R,15S)-4-(cyclopropylmethyl)-15-(2-hydroxy-3,3-dimethylbutan-2-yl)-14-methoxy-4-methyl-12-oxa-4-azoniahexacyclo[9.6.1.114,16.01,13.05,17.07,18]nonadeca-7(18),8,10,16-tetraen-10-ol is sourced from PubChem (CID 67686513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).