[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate

C28H44O15S — CID 11006811

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
SMILESCCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C28H44O15S/c1-10-44-26(34-12-18-20-22(41-27(6,7)40-20)23-25(39-18)43-28(8,9)42-23)24(38-16(5)33)21(37-15(4)32)19(36-14(3)31)17(11-29)35-13(2)30/h17-26,29H,10-12H2,1-9H3/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeyRCYHPLMOHHHPDU-SRGRUXLRSA-N
MW652.71 g/mol
LogP1.20
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate (PubChem CID 11006811) has the molecular formula C28H44O15S and a molecular weight of 652.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
PubChem CID11006811
Molecular FormulaC28H44O15S
Molecular Weight652.71 g/mol
Exact Mass652.24
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
SMILESCCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C28H44O15S/c1-10-44-26(34-12-18-20-22(41-27(6,7)40-20)23-25(39-18)43-28(8,9)42-23)24(38-16(5)33)21(37-15(4)32)19(36-14(3)31)17(11-29)35-13(2)30/h17-26,29H,10-12H2,1-9H3/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeyRCYHPLMOHHHPDU-SRGRUXLRSA-N
XLogP1.20
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate with MolForge

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Related Compounds

(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxolane-3,4-diol
CID 44592160
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466
2-((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492467
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]propanoic acid
CID 492468
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
(3aS,4S,6R,6aS)-6-[(1S)-1-hydroxy-2-[hydroxy-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]sulfanylethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 91452864
2'-carboxyethylthio-2,3,4,6-tetra-O-acetyl-alpha,beta-d-glucopyranose
CID 129830334

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate (CID 11006811) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate is CCS[C@H](OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
The InChIKey is RCYHPLMOHHHPDU-SRGRUXLRSA-N. The full InChI is InChI=1S/C28H44O15S/c1-10-44-26(34-12-18-20-22(41-27(6,7)40-20)23-25(39-18)43-28(8,9)42-23)24(38-16(5)33)21(37-15(4)32)19(36-14(3)31)17(11-29)35-13(2)30/h17-26,29H,10-12H2,1-9H3/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate has a molecular weight of 652.71 g/mol, XLogP of 1.20, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyl-1-hydroxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate is sourced from PubChem (CID 11006811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).