[(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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

C29H35NO9 — CID 11599133

IUPAC[(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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(O)c24)cc1OC
InChIInChI=1S/C29H35NO9/c1-30-12-11-27-14-22(38-26(32)16-7-9-18(33-2)20(13-16)35-4)25(36-5)29(37-6)28(27,30)15-21(39-29)17-8-10-19(34-3)24(31)23(17)27/h7-10,13,21-22,25,31H,11-12,14-15H2,1-6H3/t21-,22-,25-,27-,28-,29-/m0/s1
InChIKeyDOEAEUPFHPHWIJ-YSNGJTRGSA-N
MW541.60 g/mol
LogP3.19
Rot. Bonds7

About [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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 11599133) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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 CID11599133
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name[(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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(O)c24)cc1OC
InChIInChI=1S/C29H35NO9/c1-30-12-11-27-14-22(38-26(32)16-7-9-18(33-2)20(13-16)35-4)25(36-5)29(37-6)28(27,30)15-21(39-29)17-8-10-19(34-3)24(31)23(17)27/h7-10,13,21-22,25,31H,11-12,14-15H2,1-6H3/t21-,22-,25-,27-,28-,29-/m0/s1
InChIKeyDOEAEUPFHPHWIJ-YSNGJTRGSA-N
XLogP3.19
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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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Related Compounds

[(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
(3,11-dihydroxy-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl) 3-phenylprop-2-enoate
CID 73043951
(12R)-4-methoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,12-triol
CID 177418069
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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 11599133) is [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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(O)c24)cc1OC.
What is the InChIKey of [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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 DOEAEUPFHPHWIJ-YSNGJTRGSA-N. The full InChI is InChI=1S/C29H35NO9/c1-30-12-11-27-14-22(38-26(32)16-7-9-18(33-2)20(13-16)35-4)25(36-5)29(37-6)28(27,30)15-21(39-29)17-8-10-19(34-3)24(31)23(17)27/h7-10,13,21-22,25,31H,11-12,14-15H2,1-6H3/t21-,22-,25-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-hydroxy-4,11,12-trimethoxy-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 541.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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 11599133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).