1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one

C25H35NO4 — CID 88562371

IUPAC1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)C[C@@]21CCN(C)[C@@H]3Cc2ccc(OC)c(O)c21
InChIInChI=1S/C25H35NO4/c1-5-6-18(27)17-14-23-9-10-25(17,30-4)15-24(23)11-12-26(2)20(23)13-16-7-8-19(29-3)22(28)21(16)24/h7-8,17,20,28H,5-6,9-15H2,1-4H3/t17-,20-,23-,24-,25-/m1/s1
InChIKeyHGEMLTZBPBZIDL-WDNHSUACSA-N
MW413.56 g/mol
LogP3.84
Rot. Bonds5

About 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one

1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one (PubChem CID 88562371) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
PubChem CID88562371
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)C[C@@]21CCN(C)[C@@H]3Cc2ccc(OC)c(O)c21
InChIInChI=1S/C25H35NO4/c1-5-6-18(27)17-14-23-9-10-25(17,30-4)15-24(23)11-12-26(2)20(23)13-16-7-8-19(29-3)22(28)21(16)24/h7-8,17,20,28H,5-6,9-15H2,1-4H3/t17-,20-,23-,24-,25-/m1/s1
InChIKeyHGEMLTZBPBZIDL-WDNHSUACSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one with MolForge

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Related Compounds

1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-1-one
CID 118067384
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
CID 163659759
1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
CID 58046847
1-[(1S,2S,6R,15R,17S)-12,16-dimethoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-17-yl]butan-1-one
CID 140673745
(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol
CID 121300761
(1'R,9'R)-4'-methoxy-4,17'-dimethylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-3',10'-diol
CID 146363416
1-(3-hydroxy-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)butane-2,3-dione
CID 123191192
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683
[(1S,9S,10R)-3,13-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-10-yl] benzoate
CID 46178471
17-(cyclopropylmethyl)-12-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,13-dimethoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 4630259
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one?
The IUPAC name of 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one (CID 88562371) is 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one.
What is the SMILES notation for 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one?
The canonical SMILES for 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one is CCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)C[C@@]21CCN(C)[C@@H]3Cc2ccc(OC)c(O)c21.
What is the InChIKey of 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one?
The InChIKey is HGEMLTZBPBZIDL-WDNHSUACSA-N. The full InChI is InChI=1S/C25H35NO4/c1-5-6-18(27)17-14-23-9-10-25(17,30-4)15-24(23)11-12-26(2)20(23)13-16-7-8-19(29-3)22(28)21(16)24/h7-8,17,20,28H,5-6,9-15H2,1-4H3/t17-,20-,23-,24-,25-/m1/s1.
What are the key properties of 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one?
1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one has a molecular weight of 413.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one is sourced from PubChem (CID 88562371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).