[(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

C23H29NO7 — CID 21456708

IUPAC[(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
SMILESCOC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO7/c1-12(25)30-17-11-23-8-9-24(3)15(19(23)22(29-5)21(17)31-13(2)26)10-14-6-7-16(28-4)20(27)18(14)23/h6-7,15,17,21,27H,8-11H2,1-5H3/t15-,17+,21+,23+/m1/s1
InChIKeyZYHWPODSLMIRCA-APXIIAQRSA-N
MW431.49 g/mol
LogP2.07
Rot. Bonds4

About [(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

[(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 (PubChem CID 21456708) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21456708
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name[(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
SMILESCOC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H29NO7/c1-12(25)30-17-11-23-8-9-24(3)15(19(23)22(29-5)21(17)31-13(2)26)10-14-6-7-16(28-4)20(27)18(14)23/h6-7,15,17,21,27H,8-11H2,1-5H3/t15-,17+,21+,23+/m1/s1
InChIKeyZYHWPODSLMIRCA-APXIIAQRSA-N
XLogP2.07
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 177416208
(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
CID 4675360
(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
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
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,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
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ZYHWPODSLMIRCA-APXIIAQRSA-N. The full InChI is InChI=1S/C23H29NO7/c1-12(25)30-17-11-23-8-9-24(3)15(19(23)22(29-5)21(17)31-13(2)26)10-14-6-7-16(28-4)20(27)18(14)23/h6-7,15,17,21,27H,8-11H2,1-5H3/t15-,17+,21+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 431.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21456708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).