[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate

C45H68O16 — CID 101095995

IUPAC[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](OCOCc3ccc(OC)cc3)O2)O1
InChIInChI=1S/C45H68O16/c1-27(15-39-21-43(6,51)25-45(60-39)23-38(56-30(4)47)17-35(58-45)13-14-46)28(2)42(57-31(5)48)29(3)40(50)19-36-18-37(53-8)22-44(59-36)20-33(49)16-41(61-44)55-26-54-24-32-9-11-34(52-7)12-10-32/h9-12,28-29,33,35-39,41-42,46,49,51H,1,13-26H2,2-8H3/t28-,29-,33+,35+,36+,37+,38+,39+,41-,42+,43+,44+,45-/m1/s1
InChIKeyWUQPCFDUNPKNHL-HAQLTTBLSA-N
MW865.02 g/mol
LogP4.80
Rot. Bonds19

About [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate

[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate (PubChem CID 101095995) has the molecular formula C45H68O16 and a molecular weight of 865.02 g/mol. Its IUPAC name is [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
PubChem CID101095995
Molecular FormulaC45H68O16
Molecular Weight865.02 g/mol
Exact Mass864.45
IUPAC Name[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](OCOCc3ccc(OC)cc3)O2)O1
InChIInChI=1S/C45H68O16/c1-27(15-39-21-43(6,51)25-45(60-39)23-38(56-30(4)47)17-35(58-45)13-14-46)28(2)42(57-31(5)48)29(3)40(50)19-36-18-37(53-8)22-44(59-36)20-33(49)16-41(61-44)55-26-54-24-32-9-11-34(52-7)12-10-32/h9-12,28-29,33,35-39,41-42,46,49,51H,1,13-26H2,2-8H3/t28-,29-,33+,35+,36+,37+,38+,39+,41-,42+,43+,44+,45-/m1/s1
InChIKeyWUQPCFDUNPKNHL-HAQLTTBLSA-N
XLogP4.80
TPSA204.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.02
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate with MolForge

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Related Compounds

[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 11389206
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 100977093
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11701022
[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11039237
(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11284097
[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 135056039
(2S,4R,6S,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11202743
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11378429
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
(2R,3R)-4-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3-[(4-methoxyphenyl)methoxy]-2-methylbutanal
CID 11205089
[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 58957765
[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 135081695

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The IUPAC name of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate (CID 101095995) is [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate.
What is the SMILES notation for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The canonical SMILES for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O)C[C@H](OCOCc3ccc(OC)cc3)O2)O1.
What is the InChIKey of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The InChIKey is WUQPCFDUNPKNHL-HAQLTTBLSA-N. The full InChI is InChI=1S/C45H68O16/c1-27(15-39-21-43(6,51)25-45(60-39)23-38(56-30(4)47)17-35(58-45)13-14-46)28(2)42(57-31(5)48)29(3)40(50)19-36-18-37(53-8)22-44(59-36)20-33(49)16-41(61-44)55-26-54-24-32-9-11-34(52-7)12-10-32/h9-12,28-29,33,35-39,41-42,46,49,51H,1,13-26H2,2-8H3/t28-,29-,33+,35+,36+,37+,38+,39+,41-,42+,43+,44+,45-/m1/s1.
What are the key properties of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate has a molecular weight of 865.02 g/mol, XLogP of 4.80, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate is sourced from PubChem (CID 101095995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).