(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol

C28H48O4 — CID 10789655

IUPAC(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@H](C)[C@@H]([C@H](O)C[C@@H](C)CO)O[C@H]4C[C@@H]32)C1
InChIInChI=1S/C28H48O4/c1-16(15-29)12-23(30)26-17(2)25-24(32-26)14-22-20-7-6-18-13-19(31-5)8-10-27(18,3)21(20)9-11-28(22,25)4/h16-26,29-30H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyQXALUEVCUFJWMQ-MEIJERIUSA-N
MW448.69 g/mol
LogP5.05
Rot. Bonds5

About (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol

(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol (PubChem CID 10789655) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
PubChem CID10789655
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@H](C)[C@@H]([C@H](O)C[C@@H](C)CO)O[C@H]4C[C@@H]32)C1
InChIInChI=1S/C28H48O4/c1-16(15-29)12-23(30)26-17(2)25-24(32-26)14-22-20-7-6-18-13-19(31-5)8-10-27(18,3)21(20)9-11-28(22,25)4/h16-26,29-30H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyQXALUEVCUFJWMQ-MEIJERIUSA-N
XLogP5.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol with MolForge

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Related Compounds

(1S,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol
CID 10623371
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534
16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[1-hydroxy-3-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
CID 162836365
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
CID 68522305
ethane;[(7S)-6-ethenyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] ethyl carbonate
CID 142053811
[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbut-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 22296688
(2S)-2-methyl-4-[(1R,6R,8R,9S,13S,18R)-9,13,16-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butan-1-ol
CID 166965642
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol?
The IUPAC name of (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol (CID 10789655) is (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol.
What is the SMILES notation for (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol?
The canonical SMILES for (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@H](C)[C@@H]([C@H](O)C[C@@H](C)CO)O[C@H]4C[C@@H]32)C1.
What is the InChIKey of (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol?
The InChIKey is QXALUEVCUFJWMQ-MEIJERIUSA-N. The full InChI is InChI=1S/C28H48O4/c1-16(15-29)12-23(30)26-17(2)25-24(32-26)14-22-20-7-6-18-13-19(31-5)8-10-27(18,3)21(20)9-11-28(22,25)4/h16-26,29-30H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol?
(1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol has a molecular weight of 448.69 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbutane-1,4-diol is sourced from PubChem (CID 10789655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).