(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione

C32H52O12 — CID 11377130

IUPAC(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione
SMILESCO[C@]1(C)O[C@H]2CC/C=C/CC[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(=O)O[C@H](C)C/C=C/C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C32H52O12/c1-21-17-15-16-18-22(2)40-28(34)26-24(42-30(4,36-8)32(6,38-10)44-26)20-14-12-11-13-19-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h11-12,15-16,21-26H,13-14,17-20H2,1-10H3/b12-11+,16-15+/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1
InChIKeySFPHAEJUWWTSAZ-KJWPNZQCSA-N
MW628.76 g/mol
LogP4.33
Rot. Bonds4

About (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione

(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione (PubChem CID 11377130) has the molecular formula C32H52O12 and a molecular weight of 628.76 g/mol. Its IUPAC name is (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione.

Molecular Properties

Compound Name(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione
PubChem CID11377130
Molecular FormulaC32H52O12
Molecular Weight628.76 g/mol
Exact Mass628.35
IUPAC Name(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione
SMILESCO[C@]1(C)O[C@H]2CC/C=C/CC[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(=O)O[C@H](C)C/C=C/C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C32H52O12/c1-21-17-15-16-18-22(2)40-28(34)26-24(42-30(4,36-8)32(6,38-10)44-26)20-14-12-11-13-19-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h11-12,15-16,21-26H,13-14,17-20H2,1-10H3/b12-11+,16-15+/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1
InChIKeySFPHAEJUWWTSAZ-KJWPNZQCSA-N
XLogP4.33
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione with MolForge

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 139063048
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(2R,3R,4aR,7R,9E,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 11151165
methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11335215
(1R,4R,6E,10S,12R,13R,15R,18R,20E,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosa-6,20-diene-2,16-dione
CID 11399433
(1R,4R,6Z,10S,12R,13R,15R,18R,20Z,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosa-6,20-diene-2,16-dione
CID 102212492

Frequently Asked Questions

What is the IUPAC name of (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione?
The IUPAC name of (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione (CID 11377130) is (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione.
What is the SMILES notation for (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione?
The canonical SMILES for (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione is CO[C@]1(C)O[C@H]2CC/C=C/CC[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3C(=O)O[C@H](C)C/C=C/C[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione?
The InChIKey is SFPHAEJUWWTSAZ-KJWPNZQCSA-N. The full InChI is InChI=1S/C32H52O12/c1-21-17-15-16-18-22(2)40-28(34)26-24(42-30(4,36-8)32(6,38-10)44-26)20-14-12-11-13-19-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h11-12,15-16,21-26H,13-14,17-20H2,1-10H3/b12-11+,16-15+/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1.
What are the key properties of (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione?
(1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione has a molecular weight of 628.76 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8S,10R,11R,13R,16R,18E,21R,24R,26R,27R)-10,11,26,27-tetramethoxy-10,11,16,21,26,27-hexamethyl-9,12,15,22,25,28-hexaoxatricyclo[22.4.0.08,13]octacosa-4,18-diene-14,23-dione is sourced from PubChem (CID 11377130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).