(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol

C20H21NO6 — CID 163087632

IUPAC(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol
SMILESCOc1cc2c(c(O)c1OC)C[C@@H]1NCCc3c(OC)c4c(c-2c31)OCO4
InChIInChI=1S/C20H21NO6/c1-23-13-7-10-11(16(22)18(13)25-3)6-12-14-9(4-5-21-12)17(24-2)20-19(15(10)14)26-8-27-20/h7,12,21-22H,4-6,8H2,1-3H3/t12-/m0/s1
InChIKeyIJXFJMGHVGWHIC-LBPRGKRZSA-N
MW371.39 g/mol
LogP2.56
Rot. Bonds3

About (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol

(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol (PubChem CID 163087632) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol.

Molecular Properties

Compound Name(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol
PubChem CID163087632
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol
SMILESCOc1cc2c(c(O)c1OC)C[C@@H]1NCCc3c(OC)c4c(c-2c31)OCO4
InChIInChI=1S/C20H21NO6/c1-23-13-7-10-11(16(22)18(13)25-3)6-12-14-9(4-5-21-12)17(24-2)20-19(15(10)14)26-8-27-20/h7,12,21-22H,4-6,8H2,1-3H3/t12-/m0/s1
InChIKeyIJXFJMGHVGWHIC-LBPRGKRZSA-N
XLogP2.56
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol with MolForge

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Related Compounds

(12R)-17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaen-19-ol
CID 102284335
(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
CID 15226561
(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
CID 163009713
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378685
(6aR)-1,2,3,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 163036989
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene-11-carbaldehyde
CID 162897167
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
9,10,11-trimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
CID 171976359
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078

Frequently Asked Questions

What is the IUPAC name of (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol?
The IUPAC name of (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol (CID 163087632) is (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol.
What is the SMILES notation for (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol?
The canonical SMILES for (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol is COc1cc2c(c(O)c1OC)C[C@@H]1NCCc3c(OC)c4c(c-2c31)OCO4.
What is the InChIKey of (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol?
The InChIKey is IJXFJMGHVGWHIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-13-7-10-11(16(22)18(13)25-3)6-12-14-9(4-5-21-12)17(24-2)20-19(15(10)14)26-8-27-20/h7,12,21-22H,4-6,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol?
(12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol has a molecular weight of 371.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-15-ol is sourced from PubChem (CID 163087632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).