[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

C34H49NO9 — CID 169448514

IUPAC[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILESCCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H49NO9/c1-8-35-16-32(17-38-2)12-11-24(42-6)34-20-14-19-23(41-5)15-33(37,26(30(34)35)28(43-7)29(32)34)25(20)27(19)44-31(36)18-9-10-21(39-3)22(13-18)40-4/h9-10,13,19-20,23-30,37H,8,11-12,14-17H2,1-7H3/t19-,20-,23+,24?,25-,26?,27+,28?,29-,30?,32+,33-,34?/m1/s1
InChIKeyAPASMVTWTZAVFK-XWGXGAMMSA-N
MW615.76 g/mol
LogP3.04
Rot. Bonds10

About [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate (PubChem CID 169448514) has the molecular formula C34H49NO9 and a molecular weight of 615.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
PubChem CID169448514
Molecular FormulaC34H49NO9
Molecular Weight615.76 g/mol
Exact Mass615.34
IUPAC Name[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILESCCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H49NO9/c1-8-35-16-32(17-38-2)12-11-24(42-6)34-20-14-19-23(41-5)15-33(37,26(30(34)35)28(43-7)29(32)34)25(20)27(19)44-31(36)18-9-10-21(39-3)22(13-18)40-4/h9-10,13,19-20,23-30,37H,8,11-12,14-17H2,1-7H3/t19-,20-,23+,24?,25-,26?,27+,28?,29-,30?,32+,33-,34?/m1/s1
InChIKeyAPASMVTWTZAVFK-XWGXGAMMSA-N
XLogP3.04
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 101028545
[(1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 162963048
[(1S,2R,3R,4R,5S,6S,8R,9R,10S,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
CID 131634223
[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CID 134714908
[(6S,8R,13S)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 24883570
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;perchloric acid
CID 52993961
[(1S,2R,3R,4R,5S,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 24720987
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
CID 162955783
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162872159
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 98105587
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate
CID 163043962
[(1S,2R,3R,4R,5S,6R,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 163074080

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate (CID 169448514) is [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate is CCN1C[C@]2(COC)CCC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate?
The InChIKey is APASMVTWTZAVFK-XWGXGAMMSA-N. The full InChI is InChI=1S/C34H49NO9/c1-8-35-16-32(17-38-2)12-11-24(42-6)34-20-14-19-23(41-5)15-33(37,26(30(34)35)28(43-7)29(32)34)25(20)27(19)44-31(36)18-9-10-21(39-3)22(13-18)40-4/h9-10,13,19-20,23-30,37H,8,11-12,14-17H2,1-7H3/t19-,20-,23+,24?,25-,26?,27+,28?,29-,30?,32+,33-,34?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate?
[(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate has a molecular weight of 615.76 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S,8R,13S,16S,17R,18R)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 169448514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).