(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

C20H26N2O3 — CID 171319971

IUPAC(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
SMILESCC=C(CO)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3C[C@@H]([C@H]1CO)N2C
InChIInChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/t13-,16-,18-,19-/m0/s1
InChIKeyMVGDPTFDPKCFEM-FDARSICLSA-N
MW342.44 g/mol
LogP2.34
Rot. Bonds3

About (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

(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 (PubChem CID 171319971) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171319971
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(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
SMILESCC=C(CO)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3C[C@@H]([C@H]1CO)N2C
InChIInChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/t13-,16-,18-,19-/m0/s1
InChIKeyMVGDPTFDPKCFEM-FDARSICLSA-N
XLogP2.34
TPSA79.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
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
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
CID 102045941
4-hydroxy-10-methyl-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 15760202
[(1S,12S,14R,15E)-15-ethylidene-6-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 20840023
ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 70288110

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C(CO)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3C[C@@H]([C@H]1CO)N2C.
What is the InChIKey of (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?
The InChIKey is MVGDPTFDPKCFEM-FDARSICLSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/t13-,16-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171319971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).