(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

C27H44O5 — CID 163002597

IUPAC(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-7-8-27(31-13-14)15(2)23-22(32-27)10-18-17-6-5-16-9-19(28)20(29)11-25(16,3)24(17)21(30)12-26(18,23)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
InChIKeyRYCUBFVMMAWZKH-NCCHPTKISA-N
MW448.64 g/mol
LogP3.74
Rot. Bonds

About (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

(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 (PubChem CID 163002597) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163002597
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H44O5/c1-14-7-8-27(31-13-14)15(2)23-22(32-27)10-18-17-6-5-16-9-19(28)20(29)11-25(16,3)24(17)21(30)12-26(18,23)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
InChIKeyRYCUBFVMMAWZKH-NCCHPTKISA-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 (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 with MolForge

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Related Compounds

(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
(1R,2R,4R,5'S,6R,7S,8S,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]-15,16-diol
CID 162984357
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
CID 162923583
(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
(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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is RYCUBFVMMAWZKH-NCCHPTKISA-N. The full InChI is InChI=1S/C27H44O5/c1-14-7-8-27(31-13-14)15(2)23-22(32-27)10-18-17-6-5-16-9-19(28)20(29)11-25(16,3)24(17)21(30)12-26(18,23)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 (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?
(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 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 (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 is sourced from PubChem (CID 163002597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).