(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol

C22H36O5 — CID 22792585

IUPAC(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol
SMILESCC12OCCOC3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]3CC1OCCO2
InChIInChI=1S/C22H36O5/c1-21-8-7-14-15(17(21)4-6-19(21)23)3-5-18-16(14)13-20-22(2,26-11-9-24-18)27-12-10-25-20/h14-20,23H,3-13H2,1-2H3/t14-,15+,16+,17-,18?,19-,20?,21-,22?/m0/s1
InChIKeyUOJFBSFRBMDQRN-FZFTYBDESA-N
MW380.53 g/mol
LogP3.14
Rot. Bonds

About (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol

(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol (PubChem CID 22792585) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol.

Molecular Properties

Compound Name(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol
PubChem CID22792585
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol
SMILESCC12OCCOC3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]3CC1OCCO2
InChIInChI=1S/C22H36O5/c1-21-8-7-14-15(17(21)4-6-19(21)23)3-5-18-16(14)13-20-22(2,26-11-9-24-18)27-12-10-25-20/h14-20,23H,3-13H2,1-2H3/t14-,15+,16+,17-,18?,19-,20?,21-,22?/m0/s1
InChIKeyUOJFBSFRBMDQRN-FZFTYBDESA-N
XLogP3.14
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol with MolForge

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Related Compounds

(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-1-ol
CID 97106674
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
CID 22841580
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
[(3S,5R,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CID 69004323
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol?
The IUPAC name of (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol (CID 22792585) is (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol.
What is the SMILES notation for (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol?
The canonical SMILES for (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol is CC12OCCOC3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]3CC1OCCO2.
What is the InChIKey of (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol?
The InChIKey is UOJFBSFRBMDQRN-FZFTYBDESA-N. The full InChI is InChI=1S/C22H36O5/c1-21-8-7-14-15(17(21)4-6-19(21)23)3-5-18-16(14)13-20-22(2,26-11-9-24-18)27-12-10-25-20/h14-20,23H,3-13H2,1-2H3/t14-,15+,16+,17-,18?,19-,20?,21-,22?/m0/s1.
What are the key properties of (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol?
(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol has a molecular weight of 380.53 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol is sourced from PubChem (CID 22792585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).