(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene

C21H23NO6 — CID 162921969

IUPAC(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c(ccc4c3OCO4)[C@@H]1NCC2
InChIInChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19-,21-/m0/s1
InChIKeyJEUAVYPZVKRQOZ-ZJOUEHCJSA-N
MW385.42 g/mol
LogP3.04
Rot. Bonds3

About (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene

(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene (PubChem CID 162921969) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene.

Molecular Properties

Compound Name(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene
PubChem CID162921969
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c(ccc4c3OCO4)[C@@H]1NCC2
InChIInChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19-,21-/m0/s1
InChIKeyJEUAVYPZVKRQOZ-ZJOUEHCJSA-N
XLogP3.04
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene?
The IUPAC name of (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene (CID 162921969) is (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene.
What is the SMILES notation for (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene?
The canonical SMILES for (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene is COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c(ccc4c3OCO4)[C@@H]1NCC2.
What is the InChIKey of (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene?
The InChIKey is JEUAVYPZVKRQOZ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19-,21-/m0/s1.
What are the key properties of (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene?
(1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene has a molecular weight of 385.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene is sourced from PubChem (CID 162921969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).