(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione

C22H38O8 — CID 67751811

IUPAC(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
SMILESCO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC2C(C)[C@]2(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]1(C)OC
InChIInChI=1S/C22H38O8/c1-10-9-21(6,29-8)18(28-7)12(3)16(24)13(4)20(26)30-19-14(5)22(19,27)17(25)11(2)15(10)23/h10-14,16-19,24-25,27H,9H2,1-8H3/t10-,11+,12+,13-,14?,16-,17-,18-,19?,21+,22+/m1/s1
InChIKeyWTVJERMJDMDUEJ-CUGNMSQKSA-N
MW430.54 g/mol
LogP0.94
Rot. Bonds2

About (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione

(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione (PubChem CID 67751811) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione.

Molecular Properties

Compound Name(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
PubChem CID67751811
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
SMILESCO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC2C(C)[C@]2(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]1(C)OC
InChIInChI=1S/C22H38O8/c1-10-9-21(6,29-8)18(28-7)12(3)16(24)13(4)20(26)30-19-14(5)22(19,27)17(25)11(2)15(10)23/h10-14,16-19,24-25,27H,9H2,1-8H3/t10-,11+,12+,13-,14?,16-,17-,18-,19?,21+,22+/m1/s1
InChIKeyWTVJERMJDMDUEJ-CUGNMSQKSA-N
XLogP0.94
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione 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

(7S,10R,12R,13R,14S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13,14-dihydroxy-5-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
CID 71024155
(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
CID 163824596
(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71158684
(3R,4R,5R,6S,7R,9S,11R,12R,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 121486734
(1S,2R,5R,6S,9R,10S,12S,13S)-12-hydroxy-9-methoxy-5,9,13-trimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
CID 162853208
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71052459
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 145467189
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 170456281
4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 162977726
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 22726642
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58593560

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione?
The IUPAC name of (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione (CID 67751811) is (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione.
What is the SMILES notation for (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione?
The canonical SMILES for (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione is CO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC2C(C)[C@]2(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]1(C)OC.
What is the InChIKey of (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione?
The InChIKey is WTVJERMJDMDUEJ-CUGNMSQKSA-N. The full InChI is InChI=1S/C22H38O8/c1-10-9-21(6,29-8)18(28-7)12(3)16(24)13(4)20(26)30-19-14(5)22(19,27)17(25)11(2)15(10)23/h10-14,16-19,24-25,27H,9H2,1-8H3/t10-,11+,12+,13-,14?,16-,17-,18-,19?,21+,22+/m1/s1.
What are the key properties of (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione?
(4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione has a molecular weight of 430.54 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7R,8S,10R,12R,13R,14S)-5,13,14-trihydroxy-7,8-dimethoxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione is sourced from PubChem (CID 67751811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).