(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol

C35H58O6 — CID 10698368

IUPAC(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol
SMILESC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCCC1)[C@H]1CCC2C3CC4(OCCO4)C4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H58O6/c1-20(22-9-7-8-10-22)30(36)31(37)21(2)24-11-12-25-23-18-35(38-15-16-39-35)29-17-27-28(41-32(3,4)40-27)19-34(29,6)26(23)13-14-33(24,25)5/h20-31,36-37H,7-19H2,1-6H3/t20-,21-,23?,24+,25?,26?,27-,28+,29?,30+,31+,33+,34+/m0/s1
InChIKeyGODOVAOCRCGELX-ZNLMEORPSA-N
MW574.84 g/mol
LogP6.31
Rot. Bonds5

About (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol

(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol (PubChem CID 10698368) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol
PubChem CID10698368
Molecular FormulaC35H58O6
Molecular Weight574.84 g/mol
Exact Mass574.42
IUPAC Name(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol
SMILESC[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCCC1)[C@H]1CCC2C3CC4(OCCO4)C4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C35H58O6/c1-20(22-9-7-8-10-22)30(36)31(37)21(2)24-11-12-25-23-18-35(38-15-16-39-35)29-17-27-28(41-32(3,4)40-27)19-34(29,6)26(23)13-14-33(24,25)5/h20-31,36-37H,7-19H2,1-6H3/t20-,21-,23?,24+,25?,26?,27-,28+,29?,30+,31+,33+,34+/m0/s1
InChIKeyGODOVAOCRCGELX-ZNLMEORPSA-N
XLogP6.31
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol with MolForge

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Related Compounds

(E,2S,3R)-5,6-dimethyl-2-[(1'S,2'R,4'R,8'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hept-4-en-3-ol
CID 11387013
(2S)-7,7,7-trideuterio-2-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]-6-(trideuteriomethyl)hept-4-yn-3-ol
CID 10907449
(2S)-2-[(2'R,4'R,8'S,10'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]propanal
CID 135046205
(2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol
CID 10416851
(2R,4R,5S,15R,16S)-15-[(2S,3R,4R,5S)-5-cyclobutyl-3,4-dihydroxyhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 10815026
(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dioxolane]-3-ol
CID 99566048
(2R,3S,5S,6R,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-prop-2-enyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,6-triol
CID 132531934
(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
CID 102373389
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 162955329
(4R,5R,6S)-6-[(1'S,2'R,5'R,7'R,10'S,11'S,14'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,8'-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane]-14'-yl]-4,5-dihydroxyheptan-2-one
CID 15252478

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol (CID 10698368) is (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol is C[C@H]([C@@H](O)[C@H](O)[C@@H](C)C1CCCC1)[C@H]1CCC2C3CC4(OCCO4)C4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol?
The InChIKey is GODOVAOCRCGELX-ZNLMEORPSA-N. The full InChI is InChI=1S/C35H58O6/c1-20(22-9-7-8-10-22)30(36)31(37)21(2)24-11-12-25-23-18-35(38-15-16-39-35)29-17-27-28(41-32(3,4)40-27)19-34(29,6)26(23)13-14-33(24,25)5/h20-31,36-37H,7-19H2,1-6H3/t20-,21-,23?,24+,25?,26?,27-,28+,29?,30+,31+,33+,34+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol?
(2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol has a molecular weight of 574.84 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-cyclopentyl-5-[(2'R,4'R,8'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]hexane-3,4-diol is sourced from PubChem (CID 10698368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).