(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol

C33H52O11 — CID 57345898

IUPAC(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol
SMILESCOC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C[C@H]3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1
InChIInChI=1S/C33H52O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16-17,19-22,24-29,34-36H,8-15H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyGYJRGBQZJOWKJH-MKZHBHAZSA-N
MW624.77 g/mol
LogP2.29
Rot. Bonds8

About (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol

(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol (PubChem CID 57345898) has the molecular formula C33H52O11 and a molecular weight of 624.77 g/mol. Its IUPAC name is (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol.

Molecular Properties

Compound Name(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol
PubChem CID57345898
Molecular FormulaC33H52O11
Molecular Weight624.77 g/mol
Exact Mass624.35
IUPAC Name(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol
SMILESCOC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C[C@H]3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1
InChIInChI=1S/C33H52O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16-17,19-22,24-29,34-36H,8-15H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyGYJRGBQZJOWKJH-MKZHBHAZSA-N
XLogP2.29
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol with MolForge

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Related Compounds

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CID 162947662
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101410224
2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
CID 163003613
(2S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 89424169
2-[[(1E,8R,11S,14S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]oxane-3,4,5-triol
CID 143613329
(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
CID 166445979
(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 163185566
[(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 89424212
(2S,3R,4S,5S,6R)-2-[[(3R,4S,8R,9R,10R,11S,14S)-6-[(2R)-1-fluoropropan-2-yl]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
CID 177444139
[(1S,2R,5R,10R,11S,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893793
[(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893794

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol?
The IUPAC name of (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol (CID 57345898) is (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol.
What is the SMILES notation for (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol?
The canonical SMILES for (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol is COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C[C@H]3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1.
What is the InChIKey of (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol?
The InChIKey is GYJRGBQZJOWKJH-MKZHBHAZSA-N. The full InChI is InChI=1S/C33H52O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16-17,19-22,24-29,34-36H,8-15H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1.
What are the key properties of (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol?
(1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol has a molecular weight of 624.77 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S,8R,9R,10R)-10-[[(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-11-ene-4,9-diol is sourced from PubChem (CID 57345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).