(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol

C26H30ClNO4 — CID 139082011

IUPAC(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccc(Cl)cc5)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C26H30ClNO4/c1-28-11-10-26-14-21(29)23(31-3)13-19(26)20(28)12-17-6-9-22(30-2)25(24(17)26)32-15-16-4-7-18(27)8-5-16/h4-9,13,19-21,29H,10-12,14-15H2,1-3H3/t19-,20+,21+,26-/m1/s1
InChIKeyWPRCENBLXCOXPJ-VSCPTIONSA-N
MW455.98 g/mol
LogP4.34
Rot. Bonds5

About (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol

(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol (PubChem CID 139082011) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol.

Molecular Properties

Compound Name(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
PubChem CID139082011
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccc(Cl)cc5)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C26H30ClNO4/c1-28-11-10-26-14-21(29)23(31-3)13-19(26)20(28)12-17-6-9-22(30-2)25(24(17)26)32-15-16-4-7-18(27)8-5-16/h4-9,13,19-21,29H,10-12,14-15H2,1-3H3/t19-,20+,21+,26-/m1/s1
InChIKeyWPRCENBLXCOXPJ-VSCPTIONSA-N
XLogP4.34
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol with MolForge

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Related Compounds

(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(1S,9S,10S)-4,12-dimethoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 126538548
(1R)-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 59245056
(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710097
(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
(1R,9S,10S)-3-[8-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxy]octoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 57400149
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710098
bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
CID 57393239
(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol?
The IUPAC name of (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol (CID 139082011) is (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol.
What is the SMILES notation for (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol?
The canonical SMILES for (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccc(Cl)cc5)c4[C@]2(CCN3C)C[C@@H]1O.
What is the InChIKey of (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol?
The InChIKey is WPRCENBLXCOXPJ-VSCPTIONSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-28-11-10-26-14-21(29)23(31-3)13-19(26)20(28)12-17-6-9-22(30-2)25(24(17)26)32-15-16-4-7-18(27)8-5-16/h4-9,13,19-21,29H,10-12,14-15H2,1-3H3/t19-,20+,21+,26-/m1/s1.
What are the key properties of (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol?
(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol has a molecular weight of 455.98 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol is sourced from PubChem (CID 139082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).