(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol

C19H26ClNO4 — CID 71583236

IUPAC(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol
SMILESCOc1cc(Cl)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1CC(OC)[C@@H](O)C3
InChIInChI=1S/C19H26ClNO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h8,11,13-15,22-23H,4-7,9H2,1-3H3/t11-,13+,14+,15?,19-/m1/s1
InChIKeySJWXQYFVGRWNSQ-QWWPIBPRSA-N
MW367.87 g/mol
LogP2.34
Rot. Bonds2

About (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol

(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol (PubChem CID 71583236) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol.

Molecular Properties

Compound Name(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol
PubChem CID71583236
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol
SMILESCOc1cc(Cl)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1CC(OC)[C@@H](O)C3
InChIInChI=1S/C19H26ClNO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h8,11,13-15,22-23H,4-7,9H2,1-3H3/t11-,13+,14+,15?,19-/m1/s1
InChIKeySJWXQYFVGRWNSQ-QWWPIBPRSA-N
XLogP2.34
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol with MolForge

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Related Compounds

N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide
CID 54580568
(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 50924237
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1R)-4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245066
4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245057
(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
CID 71583128
(1S,9R,10S)-3-hydroxy-6-[(1S,9R,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 25150789
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
(1S,10R,11R,14S)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-ol
CID 91122817
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(1S,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 10691388

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol?
The IUPAC name of (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol (CID 71583236) is (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol.
What is the SMILES notation for (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol?
The canonical SMILES for (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol is COc1cc(Cl)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1CC(OC)[C@@H](O)C3.
What is the InChIKey of (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol?
The InChIKey is SJWXQYFVGRWNSQ-QWWPIBPRSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h8,11,13-15,22-23H,4-7,9H2,1-3H3/t11-,13+,14+,15?,19-/m1/s1.
What are the key properties of (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol?
(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol has a molecular weight of 367.87 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol is sourced from PubChem (CID 71583236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).