(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

C28H44O5 — CID 15252478

IUPAC(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
SMILESCC(=O)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O5/c1-16(29)13-23(30)24(31)17(2)20-5-6-21-19-15-28(32-11-12-33-28)27-14-18(27)7-10-26(27,4)22(19)8-9-25(20,21)3/h17-24,30-31H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKeyFVPFHRPPKYHCDK-NUFQRFDYSA-N
MW460.66 g/mol
LogP4.34
Rot. Bonds5

About (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

(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 (PubChem CID 15252478) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15252478
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(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
SMILESCC(=O)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O5/c1-16(29)13-23(30)24(31)17(2)20-5-6-21-19-15-28(32-11-12-33-28)27-14-18(27)7-10-26(27,4)22(19)8-9-25(20,21)3/h17-24,30-31H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKeyFVPFHRPPKYHCDK-NUFQRFDYSA-N
XLogP4.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 15252481
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4S)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239302
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-7-ethynyl-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,8.05,8.011,15]heptadecan-7-ol
CID 10740340
[(2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-5-en-3-yl] acetate
CID 25090376
(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
(1R,2S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 11760911
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(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
(4S)-4-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxypentanamide
CID 121272833
[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate
CID 10982621
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is FVPFHRPPKYHCDK-NUFQRFDYSA-N. The full InChI is InChI=1S/C28H44O5/c1-16(29)13-23(30)24(31)17(2)20-5-6-21-19-15-28(32-11-12-33-28)27-14-18(27)7-10-26(27,4)22(19)8-9-25(20,21)3/h17-24,30-31H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.66 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15252478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).