(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol

C27H44O5 — CID 162978351

IUPAC(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-11-17(28)8-9-25(16,3)19(18)12-20(29)26(21,22)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,19+,20-,21+,22-,23-,24-,25+,26+,27-/m1/s1
InChIKeyKRRVFCHKYIKQTQ-LLTBSUIISA-N
MW448.64 g/mol
LogP3.74
Rot. Bonds

About (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol

(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol (PubChem CID 162978351) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol
PubChem CID162978351
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-11-17(28)8-9-25(16,3)19(18)12-20(29)26(21,22)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,19+,20-,21+,22-,23-,24-,25+,26+,27-/m1/s1
InChIKeyKRRVFCHKYIKQTQ-LLTBSUIISA-N
XLogP3.74
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol with MolForge

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Related Compounds

(1S,2R,4S,5'R,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926933
(1R,2R,4S,5'S,6R,7S,8R,9S,10S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 162926938
(1R,2S,3S,4R,5'R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol
CID 71232400
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162922801
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169
(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 9349501
(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 99564848
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(5'R,6R,7S,9S,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 10223671

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol?
The IUPAC name of (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol (CID 162978351) is (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol.
What is the SMILES notation for (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol?
The canonical SMILES for (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol?
The InChIKey is KRRVFCHKYIKQTQ-LLTBSUIISA-N. The full InChI is InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-11-17(28)8-9-25(16,3)19(18)12-20(29)26(21,22)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,19+,20-,21+,22-,23-,24-,25+,26+,27-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol?
(1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol has a molecular weight of 448.64 g/mol, XLogP of 3.74, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,10,16-triol is sourced from PubChem (CID 162978351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).