[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate

C30H37NO9 — CID 171361564

IUPAC[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(OC)c24)cc1OC
InChIInChI=1S/C30H37NO9/c1-31-13-12-28-15-23(39-27(32)17-8-10-19(33-2)21(14-17)35-4)26(37-6)30(38-7)29(28,31)16-22(40-30)18-9-11-20(34-3)25(36-5)24(18)28/h8-11,14,22-23,26H,12-13,15-16H2,1-7H3/t22-,23-,26-,28-,29-,30-/m0/s1
InChIKeyZJVAKRVTPDQSFJ-HDWKWHSHSA-N
MW555.62 g/mol
LogP3.50
Rot. Bonds8

About [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate

[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate (PubChem CID 171361564) has the molecular formula C30H37NO9 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
PubChem CID171361564
Molecular FormulaC30H37NO9
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(OC)c24)cc1OC
InChIInChI=1S/C30H37NO9/c1-31-13-12-28-15-23(39-27(32)17-8-10-19(33-2)21(14-17)35-4)26(37-6)30(38-7)29(28,31)16-22(40-30)18-9-11-20(34-3)25(36-5)24(18)28/h8-11,14,22-23,26H,12-13,15-16H2,1-7H3/t22-,23-,26-,28-,29-,30-/m0/s1
InChIKeyZJVAKRVTPDQSFJ-HDWKWHSHSA-N
XLogP3.50
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate (CID 171361564) is [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(OC)c24)cc1OC.
What is the InChIKey of [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate?
The InChIKey is ZJVAKRVTPDQSFJ-HDWKWHSHSA-N. The full InChI is InChI=1S/C30H37NO9/c1-31-13-12-28-15-23(39-27(32)17-8-10-19(33-2)21(14-17)35-4)26(37-6)30(38-7)29(28,31)16-22(40-30)18-9-11-20(34-3)25(36-5)24(18)28/h8-11,14,22-23,26H,12-13,15-16H2,1-7H3/t22-,23-,26-,28-,29-,30-/m0/s1.
What are the key properties of [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate?
[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate has a molecular weight of 555.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 171361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).