(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

C21H29NO5 — CID 146363416

IUPAC(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
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)C(C2)C1(O)CCC1(C3)OCC(C)O1
InChIInChI=1S/C21H29NO5/c1-13-11-26-20(27-13)6-7-21(24)16-10-14-4-5-15(25-3)18(23)17(14)19(21,12-20)8-9-22(16)2/h4-5,13,16,23-24H,6-12H2,1-3H3/t13?,16?,19-,20?,21?/m1/s1
InChIKeyYMSHUXUDLSTPHO-GLGRKRONSA-N
MW375.47 g/mol
LogP1.95
Rot. Bonds1

About (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

(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 (PubChem CID 146363416) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146363416
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(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
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)C(C2)C1(O)CCC1(C3)OCC(C)O1
InChIInChI=1S/C21H29NO5/c1-13-11-26-20(27-13)6-7-21(24)16-10-14-4-5-15(25-3)18(23)17(14)19(21,12-20)8-9-22(16)2/h4-5,13,16,23-24H,6-12H2,1-3H3/t13?,16?,19-,20?,21?/m1/s1
InChIKeyYMSHUXUDLSTPHO-GLGRKRONSA-N
XLogP1.95
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
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
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(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
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
[(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
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(1R,9R,10S,13R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 154733713

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1O)[C@]13CCN(C)C(C2)C1(O)CCC1(C3)OCC(C)O1.
What is the InChIKey of (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?
The InChIKey is YMSHUXUDLSTPHO-GLGRKRONSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13-11-26-20(27-13)6-7-21(24)16-10-14-4-5-15(25-3)18(23)17(14)19(21,12-20)8-9-22(16)2/h4-5,13,16,23-24H,6-12H2,1-3H3/t13?,16?,19-,20?,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.47 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146363416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).