(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one

C20H23NO5 — CID 44584410

IUPAC(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
SMILESCOC1=C(OC)[C@]23CCc4cc5c(cc4[C@]2(CCN3C)CC1=O)OCO5
InChIInChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1
InChIKeyPUSOZTGNPFHUMX-VQTJNVASSA-N
MW357.41 g/mol
LogP2.15
Rot. Bonds2

About (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one

(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one (PubChem CID 44584410) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one.

Molecular Properties

Compound Name(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
PubChem CID44584410
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
SMILESCOC1=C(OC)[C@]23CCc4cc5c(cc4[C@]2(CCN3C)CC1=O)OCO5
InChIInChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1
InChIKeyPUSOZTGNPFHUMX-VQTJNVASSA-N
XLogP2.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one with MolForge

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Related Compounds

(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 177471071
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
(1S,10R)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
CID 163045311
6,6'-dimethylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-ol
CID 14239500
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
CID 605278
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
CID 163024607
(1R,12R,13R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
CID 177404427
(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 171361244
21-hydroxy-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azahexacyclo[12.7.3.01,13.02,10.04,8.015,20]tetracosa-2,4(8),9,15(20),16,18-hexaen-23-one
CID 102238610

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one?
The IUPAC name of (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one (CID 44584410) is (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one.
What is the SMILES notation for (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one?
The canonical SMILES for (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one is COC1=C(OC)[C@]23CCc4cc5c(cc4[C@]2(CCN3C)CC1=O)OCO5.
What is the InChIKey of (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one?
The InChIKey is PUSOZTGNPFHUMX-VQTJNVASSA-N. The full InChI is InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one?
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one has a molecular weight of 357.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one is sourced from PubChem (CID 44584410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).