[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate

C21H25NO7 — CID 22213304

IUPAC[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCOc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC(OC(C)=O)CC3OC(C)=O
InChIInChI=1S/C21H25NO7/c1-11(23)28-13-6-17-21(18(7-13)29-12(2)24)4-5-22(17)9-14-15(21)8-16-20(19(14)25-3)27-10-26-16/h8,13,17-18H,4-7,9-10H2,1-3H3/t13?,17-,18?,21+/m1/s1
InChIKeyKOIAUOVSXZKANE-IPZIQTPESA-N
MW403.43 g/mol
LogP1.91
Rot. Bonds3

About [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate

[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate (PubChem CID 22213304) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate.

Molecular Properties

Compound Name[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
PubChem CID22213304
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCOc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC(OC(C)=O)CC3OC(C)=O
InChIInChI=1S/C21H25NO7/c1-11(23)28-13-6-17-21(18(7-13)29-12(2)24)4-5-22(17)9-14-15(21)8-16-20(19(14)25-3)27-10-26-16/h8,13,17-18H,4-7,9-10H2,1-3H3/t13?,17-,18?,21+/m1/s1
InChIKeyKOIAUOVSXZKANE-IPZIQTPESA-N
XLogP1.91
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate with MolForge

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Related Compounds

(1S,13R,16S,17S)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162893618
9-methoxy-15-(oxan-2-yloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-17-ol
CID 535121
9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-one
CID 626982
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
CID 22213283
17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
CID 625513
2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
CID 70405018
(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
CID 163027618
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
4,6,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-5,15-diol
CID 162910365
1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117324895
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394

Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The IUPAC name of [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate (CID 22213304) is [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate.
What is the SMILES notation for [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The canonical SMILES for [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate is COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC(OC(C)=O)CC3OC(C)=O.
What is the InChIKey of [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The InChIKey is KOIAUOVSXZKANE-IPZIQTPESA-N. The full InChI is InChI=1S/C21H25NO7/c1-11(23)28-13-6-17-21(18(7-13)29-12(2)24)4-5-22(17)9-14-15(21)8-16-20(19(14)25-3)27-10-26-16/h8,13,17-18H,4-7,9-10H2,1-3H3/t13?,17-,18?,21+/m1/s1.
What are the key properties of [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate has a molecular weight of 403.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate is sourced from PubChem (CID 22213304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).