(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C26H33ClN2O3 — CID 90340900

IUPAC(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccncc5)[C@@]2(C)CCC4(Cl)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H33ClN2O3/c1-23-8-10-25(27)14-18-21(30)22(31)19(29(2)3)15-24(18)9-11-26(25,32-24)20(23)5-4-17(23)16-6-12-28-13-7-16/h4,6-7,12-14,19-22,30-31H,5,8-11,15H2,1-3H3/t19-,20?,21+,22+,23+,24+,25?,26-/m0/s1
InChIKeyPIRDGWGCHPDBAH-GOAPTLNNSA-N
MW457.01 g/mol
LogP3.55
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 90340900) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
PubChem CID90340900
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccncc5)[C@@]2(C)CCC4(Cl)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H33ClN2O3/c1-23-8-10-25(27)14-18-21(30)22(31)19(29(2)3)15-24(18)9-11-26(25,32-24)20(23)5-4-17(23)16-6-12-28-13-7-16/h4,6-7,12-14,19-22,30-31H,5,8-11,15H2,1-3H3/t19-,20?,21+,22+,23+,24+,25?,26-/m0/s1
InChIKeyPIRDGWGCHPDBAH-GOAPTLNNSA-N
XLogP3.55
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol with MolForge

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Related Compounds

9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 123943848
5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 123310858
(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 90340629
9-chloro-14-(dimethylamino)-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 123923715
(1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 90340764
(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
CID 90340602
5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 123424582
5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
CID 123894425
5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
CID 123435704
(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol
CID 144682607
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
CID 90340624
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
CID 90340603

Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 90340900) is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccncc5)[C@@]2(C)CCC4(Cl)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The InChIKey is PIRDGWGCHPDBAH-GOAPTLNNSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-23-8-10-25(27)14-18-21(30)22(31)19(29(2)3)15-24(18)9-11-26(25,32-24)20(23)5-4-17(23)16-6-12-28-13-7-16/h4,6-7,12-14,19-22,30-31H,5,8-11,15H2,1-3H3/t19-,20?,21+,22+,23+,24+,25?,26-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 457.01 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-pyridin-4-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 90340900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).