(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C18H23NO4 — CID 88989068

IUPAC(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1O)[C@@]13CCNC(C2)[C@H]1CC(OC)C(=O)C3
InChIInChI=1S/C18H23NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,11-12,15,19,21H,5-9H2,1-2H3/t11-,12?,15?,18-/m1/s1
InChIKeyMXDYDCSDOSUTAY-JUXOKJGGSA-N
MW317.38 g/mol
LogP1.55
Rot. Bonds2

About (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 88989068) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID88989068
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1O)[C@@]13CCNC(C2)[C@H]1CC(OC)C(=O)C3
InChIInChI=1S/C18H23NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,11-12,15,19,21H,5-9H2,1-2H3/t11-,12?,15?,18-/m1/s1
InChIKeyMXDYDCSDOSUTAY-JUXOKJGGSA-N
XLogP1.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

bromomethylcyclopropane;(1R,9S,10S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 158619581
(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
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958
(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 89174884
(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
(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70550884
5-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 591841
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 144978549
(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 54005917
[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate
CID 164616163
[(1S,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
CID 21458129

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 88989068) is (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1O)[C@@]13CCNC(C2)[C@H]1CC(OC)C(=O)C3.
What is the InChIKey of (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is MXDYDCSDOSUTAY-JUXOKJGGSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,11-12,15,19,21H,5-9H2,1-2H3/t11-,12?,15?,18-/m1/s1.
What are the key properties of (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 317.38 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 88989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).