(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol

C28H46O6 — CID 162926082

IUPAC(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol
SMILESC[C@H]1C[C@@]2(O[C@H]3CC4C5CCC6C[C@H](O)[C@H](O)C[C@]6(C)C5C(O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIInChI=1S/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3/t14-,15?,16?,17?,18-,19+,20?,21-,22?,23-,25-,26-,27+,28+/m0/s1
InChIKeyBCZIXMFNQQMCFI-KHVGAUHWSA-N
MW478.67 g/mol
LogP3.24
Rot. Bonds

About (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol

(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol (PubChem CID 162926082) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol.

Molecular Properties

Compound Name(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol
PubChem CID162926082
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol
SMILESC[C@H]1C[C@@]2(O[C@H]3CC4C5CCC6C[C@H](O)[C@H](O)C[C@]6(C)C5C(O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIInChI=1S/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3/t14-,15?,16?,17?,18-,19+,20?,21-,22?,23-,25-,26-,27+,28+/m0/s1
InChIKeyBCZIXMFNQQMCFI-KHVGAUHWSA-N
XLogP3.24
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol with MolForge

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Related Compounds

(1S,2S,3'R,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 44518868
2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 5205637
[(1S,2S,3'S,4S,6S,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate
CID 137323291
5-oxo-5-[(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl]oxypentanoate
CID 20833542
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol
CID 44519036
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-7,11,16-triol
CID 46887044
(1S,2S,3'S,4S,6S,7R,8R,9S,12S,13R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-7,16-diol
CID 54586888
(1S,2R,4S,5'R,6R,7S,8R,9S,11R,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11,15,16-triol
CID 163002597
(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one
CID 90670670
(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-15,16-diol
CID 101321357
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol?
The IUPAC name of (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol (CID 162926082) is (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol.
What is the SMILES notation for (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol?
The canonical SMILES for (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol is C[C@H]1C[C@@]2(O[C@H]3CC4C5CCC6C[C@H](O)[C@H](O)C[C@]6(C)C5C(O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C.
What is the InChIKey of (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol?
The InChIKey is BCZIXMFNQQMCFI-KHVGAUHWSA-N. The full InChI is InChI=1S/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3/t14-,15?,16?,17?,18-,19+,20?,21-,22?,23-,25-,26-,27+,28+/m0/s1.
What are the key properties of (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol?
(3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol has a molecular weight of 478.67 g/mol, XLogP of 3.24, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4S,6R,7R,8R,9S,11S,13S,15R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol is sourced from PubChem (CID 162926082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).