(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane

C29H40O11 — CID 23254325

IUPAC(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]12
InChIInChI=1S/C29H40O11/c1-27(2)35-18-16(25(30-7)32-15-13-31-24(33-17(15)18)14-11-9-8-10-12-14)19(36-27)20-21-22(38-28(3,4)37-21)23-26(34-20)40-29(5,6)39-23/h8-12,15-26H,13H2,1-7H3/t15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-/m1/s1
InChIKeyAITFSIOKNPSIHU-KDRZHORYSA-N
MW564.63 g/mol
LogP3.00
Rot. Bonds3

About (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane

(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane (PubChem CID 23254325) has the molecular formula C29H40O11 and a molecular weight of 564.63 g/mol. Its IUPAC name is (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane.

Molecular Properties

Compound Name(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
PubChem CID23254325
Molecular FormulaC29H40O11
Molecular Weight564.63 g/mol
Exact Mass564.26
IUPAC Name(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]12
InChIInChI=1S/C29H40O11/c1-27(2)35-18-16(25(30-7)32-15-13-31-24(33-17(15)18)14-11-9-8-10-12-14)19(36-27)20-21-22(38-28(3,4)37-21)23-26(34-20)40-29(5,6)39-23/h8-12,15-26H,13H2,1-7H3/t15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-/m1/s1
InChIKeyAITFSIOKNPSIHU-KDRZHORYSA-N
XLogP3.00
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane?
The IUPAC name of (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane (CID 23254325) is (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane.
What is the SMILES notation for (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane?
The canonical SMILES for (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]12.
What is the InChIKey of (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane?
The InChIKey is AITFSIOKNPSIHU-KDRZHORYSA-N. The full InChI is InChI=1S/C29H40O11/c1-27(2)35-18-16(25(30-7)32-15-13-31-24(33-17(15)18)14-11-9-8-10-12-14)19(36-27)20-21-22(38-28(3,4)37-21)23-26(34-20)40-29(5,6)39-23/h8-12,15-26H,13H2,1-7H3/t15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-/m1/s1.
What are the key properties of (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane?
(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane has a molecular weight of 564.63 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane is sourced from PubChem (CID 23254325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).