(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol

C27H44O5 — CID 163063031

IUPAC(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
SMILESC[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@]12CC[C@](C)(O)CO2
InChIInChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26+,27-/m0/s1
InChIKeyZRIGWQMDPBPSHA-WMDZSOGZSA-N
MW448.64 g/mol
LogP3.88
Rot. Bonds

About (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol

(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol (PubChem CID 163063031) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol.

Molecular Properties

Compound Name(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
PubChem CID163063031
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
SMILESC[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@]12CC[C@](C)(O)CO2
InChIInChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26+,27-/m0/s1
InChIKeyZRIGWQMDPBPSHA-WMDZSOGZSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol with MolForge

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Related Compounds

(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol
CID 162914486
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
CID 162970296
5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
CID 15559887
(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13S,14R,16S,18S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-14,16-diol
CID 14412512
3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol
CID 12892946
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol?
The IUPAC name of (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol (CID 163063031) is (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol.
What is the SMILES notation for (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol?
The canonical SMILES for (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol is C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@]12CC[C@](C)(O)CO2.
What is the InChIKey of (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol?
The InChIKey is ZRIGWQMDPBPSHA-WMDZSOGZSA-N. The full InChI is InChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26+,27-/m0/s1.
What are the key properties of (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol?
(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol has a molecular weight of 448.64 g/mol, XLogP of 3.88, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol is sourced from PubChem (CID 163063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).