[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate

C35H52O10Si — CID 23249166

IUPAC[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C35H52O10Si/c1-8-10-24-25(40-21(2)36)15-16-27-26(42-24)17-18-28-30(43-27)19-31-34(45-28)32(38)33-29(44-31)12-9-11-23(41-33)14-13-22(37)20-39-46(6,7)35(3,4)5/h8-9,11,13-18,22-34,37-38H,1,10,12,19-20H2,2-7H3/b14-13+/t22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1
InChIKeyGTIMRPHMDTXNEC-ZOJQUOAISA-N
MW660.88 g/mol
LogP4.08
Rot. Bonds8

About [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate

[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate (PubChem CID 23249166) has the molecular formula C35H52O10Si and a molecular weight of 660.88 g/mol. Its IUPAC name is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
PubChem CID23249166
Molecular FormulaC35H52O10Si
Molecular Weight660.88 g/mol
Exact Mass660.33
IUPAC Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C35H52O10Si/c1-8-10-24-25(40-21(2)36)15-16-27-26(42-24)17-18-28-30(43-27)19-31-34(45-28)32(38)33-29(44-31)12-9-11-23(41-33)14-13-22(37)20-39-46(6,7)35(3,4)5/h8-9,11,13-18,22-34,37-38H,1,10,12,19-20H2,2-7H3/b14-13+/t22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1
InChIKeyGTIMRPHMDTXNEC-ZOJQUOAISA-N
XLogP4.08
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 44598841
[(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 135013964
methyl 2-[(2R,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]hex-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173936050
2-[(2R,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(5S)-4-methylidene-5-(5-methyl-3-triethylsilyloxyhepta-5,6-dienyl)oxolan-2-yl]hex-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetic acid
CID 173936051
2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(3Z)-hexa-3,5-dienyl]-15-hydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
CID 10897579
[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
CID 23249165
[(E)-8-[(1R,3S,4R,5R,6S,8R,10S,12R)-4,5-dihydroxy-12-(2-hydroxyethyl)-14-triethylsilyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]-2-(2,2-dimethylpropanoyloxy)oct-3-en-6-ynyl] 2,2-dimethylpropanoate
CID 101106531
2-[(1S,3R,7R,9S,11R,13S,17R,19R,20R)-17-[(E,3S)-3,4-bis(2,2-dimethylpropanoyloxy)but-1-enyl]-20-hydroxy-5-triethylsilyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-5,15-dien-7-yl]ethyl 2,2-dimethylpropanoate
CID 101180807
(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol
CID 101475186
(1R,3R,6S,7R,9S,11R,13S,19S,20R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-20-tri(propan-2-yl)silyloxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-ol
CID 102573214

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate (CID 23249166) is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The canonical SMILES for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate is C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO[Si](C)(C)C(C)(C)C)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
The InChIKey is GTIMRPHMDTXNEC-ZOJQUOAISA-N. The full InChI is InChI=1S/C35H52O10Si/c1-8-10-24-25(40-21(2)36)15-16-27-26(42-24)17-18-28-30(43-27)19-31-34(45-28)32(38)33-29(44-31)12-9-11-23(41-33)14-13-22(37)20-39-46(6,7)35(3,4)5/h8-9,11,13-18,22-34,37-38H,1,10,12,19-20H2,2-7H3/b14-13+/t22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1.
What are the key properties of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate?
[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate has a molecular weight of 660.88 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate is sourced from PubChem (CID 23249166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).