(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

C26H29F3N2O4 — CID 72710098

IUPAC(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
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4/c1-31-11-10-25-14-19(30-16-5-7-17(8-6-16)35-26(27,28)29)22(34-3)13-18(25)20(31)12-15-4-9-21(33-2)24(32)23(15)25/h4-9,13,18-20,30,32H,10-12,14H2,1-3H3/t18-,19?,20+,25-/m1/s1
InChIKeyPPGPXBIMXSNYSL-JJMIXANDSA-N
MW490.52 g/mol
LogP4.83
Rot. Bonds5

About (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

(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 (PubChem CID 72710098) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72710098
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name(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
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4/c1-31-11-10-25-14-19(30-16-5-7-17(8-6-16)35-26(27,28)29)22(34-3)13-18(25)20(31)12-15-4-9-21(33-2)24(32)23(15)25/h4-9,13,18-20,30,32H,10-12,14H2,1-3H3/t18-,19?,20+,25-/m1/s1
InChIKeyPPGPXBIMXSNYSL-JJMIXANDSA-N
XLogP4.83
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(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
(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
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
(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
(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
(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,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
(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
(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,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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is PPGPXBIMXSNYSL-JJMIXANDSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-31-11-10-25-14-19(30-16-5-7-17(8-6-16)35-26(27,28)29)22(34-3)13-18(25)20(31)12-15-4-9-21(33-2)24(32)23(15)25/h4-9,13,18-20,30,32H,10-12,14H2,1-3H3/t18-,19?,20+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72710098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).