(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

C20H25N2O2+ — CID 124934917

IUPAC(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESC/C=C1/C[N@+]2(C)[C@H]3C[C@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12
InChIInChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18+,19+,22+/m1/s1
InChIKeyDOTYYDUNWITJSJ-LSZIQDQCSA-O
MW325.43 g/mol
LogP2.87
Rot. Bonds1

About (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 124934917) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID124934917
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESC/C=C1/C[N@+]2(C)[C@H]3C[C@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12
InChIInChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18+,19+,22+/m1/s1
InChIKeyDOTYYDUNWITJSJ-LSZIQDQCSA-O
XLogP2.87
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Related Compounds

[(1R,12R,13R,14S,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 18389359
[(15E)-15-ethylidene-7-methoxy-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 23789036
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
(1R,11S,14E,18R)-14-ethylidene-18-(hydroxymethyl)-16-methyl-9-aza-16-azoniapentacyclo[11.4.1.02,10.03,8.011,16]octadeca-2(10),3(8),4,6-tetraen-5-olate
CID 71528789
(1S,12S,13S,14R)-14-(1-hydroxybut-2-en-2-yl)-13-(hydroxymethyl)-16-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171319971
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
methyl (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163074525
[17-(chloromethyl)-15-ethylidene-3-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 162831005
8-amino-6-propyl-6,7,8,9-tetrahydro-5H-carbazol-3-ol
CID 67638542
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 45097462

Frequently Asked Questions

What is the IUPAC name of (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (CID 124934917) is (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is C/C=C1/C[N@+]2(C)[C@H]3C[C@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12.
What is the InChIKey of (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is DOTYYDUNWITJSJ-LSZIQDQCSA-O. The full InChI is InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18+,19+,22+/m1/s1.
What are the key properties of (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 325.43 g/mol, XLogP of 2.87, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 124934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).