(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol

C27H46O2 — CID 66869774

IUPAC(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
SMILESCC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC(O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H46O2/c1-16(2)9-12-22-17(3)25-23(29-22)15-21-19-11-10-18-7-6-8-24(28)27(18,5)20(19)13-14-26(21,25)4/h16-25,28H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,24?,25+,26+,27+/m1/s1
InChIKeyJSUSLHYZUOWWIS-WHLOMOTHSA-N
MW402.66 g/mol
LogP6.46
Rot. Bonds3

About (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol

(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol (PubChem CID 66869774) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol.

Molecular Properties

Compound Name(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
PubChem CID66869774
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
SMILESCC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC(O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H46O2/c1-16(2)9-12-22-17(3)25-23(29-22)15-21-19-11-10-18-7-6-8-24(28)27(18,5)20(19)13-14-26(21,25)4/h16-25,28H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,24?,25+,26+,27+/m1/s1
InChIKeyJSUSLHYZUOWWIS-WHLOMOTHSA-N
XLogP6.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol with MolForge

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Related Compounds

(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
(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
(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
CID 22296271
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
CID 168665606
(1R,2S,4S,7S,8R,9S,12S,13R,18S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-16,19-dione
CID 101096437
[(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
[(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
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840374
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 174771075
(7S,18S)-16-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 70679524
[7,9,13-trimethyl-6-(3-oxobutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 633534

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol?
The IUPAC name of (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol (CID 66869774) is (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol.
What is the SMILES notation for (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol?
The canonical SMILES for (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol is CC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC(O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol?
The InChIKey is JSUSLHYZUOWWIS-WHLOMOTHSA-N. The full InChI is InChI=1S/C27H46O2/c1-16(2)9-12-22-17(3)25-23(29-22)15-21-19-11-10-18-7-6-8-24(28)27(18,5)20(19)13-14-26(21,25)4/h16-25,28H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,24?,25+,26+,27+/m1/s1.
What are the key properties of (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol?
(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol has a molecular weight of 402.66 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol is sourced from PubChem (CID 66869774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).