2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate

C34H52O12 — CID 25241379

IUPAC2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate
SMILESCOC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@@]3(C)CCOC=O
InChIInChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKeyCNGPQGIMXIOGEW-PHTTWUKLSA-N
MW652.78 g/mol
LogP2.37
Rot. Bonds11

About 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate

2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate (PubChem CID 25241379) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate.

Molecular Properties

Compound Name2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate
PubChem CID25241379
Molecular FormulaC34H52O12
Molecular Weight652.78 g/mol
Exact Mass652.35
IUPAC Name2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate
SMILESCOC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@@]3(C)CCOC=O
InChIInChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKeyCNGPQGIMXIOGEW-PHTTWUKLSA-N
XLogP2.37
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate?
The IUPAC name of 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate (CID 25241379) is 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate.
What is the SMILES notation for 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate?
The canonical SMILES for 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate is COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12O[C@@]3(C)CCOC=O.
What is the InChIKey of 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate?
The InChIKey is CNGPQGIMXIOGEW-PHTTWUKLSA-N. The full InChI is InChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1.
What are the key properties of 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate?
2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate has a molecular weight of 652.78 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S,5R,6R,8S,9S)-4-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-9-yl]ethyl formate is sourced from PubChem (CID 25241379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).