(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol

C22H28INO4 — CID 174132567

IUPAC(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
SMILESCOC1=C(CCO)[C@]23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=C[C@@H]1CI
InChIInChI=1S/C22H28INO4/c1-24-8-7-22-15(6-9-25)21(28-3)14(12-23)10-16(22)17(24)11-13-4-5-18(27-2)20(26)19(13)22/h4-5,10,14,17,25-26H,6-9,11-12H2,1-3H3/t14-,17?,22+/m1/s1
InChIKeyGMIQTXSPXQCXIJ-ZPJLEJLVSA-N
MW497.37 g/mol
LogP3.17
Rot. Bonds5

About (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol

(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol (PubChem CID 174132567) has the molecular formula C22H28INO4 and a molecular weight of 497.37 g/mol. Its IUPAC name is (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol.

Molecular Properties

Compound Name(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
PubChem CID174132567
Molecular FormulaC22H28INO4
Molecular Weight497.37 g/mol
Exact Mass497.11
IUPAC Name(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
SMILESCOC1=C(CCO)[C@]23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=C[C@@H]1CI
InChIInChI=1S/C22H28INO4/c1-24-8-7-22-15(6-9-25)21(28-3)14(12-23)10-16(22)17(24)11-13-4-5-18(27-2)20(26)19(13)22/h4-5,10,14,17,25-26H,6-9,11-12H2,1-3H3/t14-,17?,22+/m1/s1
InChIKeyGMIQTXSPXQCXIJ-ZPJLEJLVSA-N
XLogP3.17
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
(1R,9S,12R)-4,13-dimethoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
CID 24942059
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol
CID 630157
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
CID 821366
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
[(1S,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
CID 21456708
(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
CID 98105679
17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
CID 142473832
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(1R,9S,10R)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 101277387
(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

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol?
The IUPAC name of (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol (CID 174132567) is (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol.
What is the SMILES notation for (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol?
The canonical SMILES for (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol is COC1=C(CCO)[C@]23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=C[C@@H]1CI.
What is the InChIKey of (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol?
The InChIKey is GMIQTXSPXQCXIJ-ZPJLEJLVSA-N. The full InChI is InChI=1S/C22H28INO4/c1-24-8-7-22-15(6-9-25)21(28-3)14(12-23)10-16(22)17(24)11-13-4-5-18(27-2)20(26)19(13)22/h4-5,10,14,17,25-26H,6-9,11-12H2,1-3H3/t14-,17?,22+/m1/s1.
What are the key properties of (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol?
(1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol has a molecular weight of 497.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-14-(2-hydroxyethyl)-12-(iodomethyl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol is sourced from PubChem (CID 174132567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).