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

C27H42O5 — CID 71602727

IUPAC(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
SMILESC[C@@H]1C[C@H](O)[C@@]2(O[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O5/c1-14-11-22(29)27(32-24(14)30)15(2)23-21(31-27)13-20-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(20,23)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyALUAOJVITKTBMV-ZDGJVIRISA-N
MW446.63 g/mol
LogP4.00
Rot. Bonds

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

(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol (PubChem CID 71602727) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol.

Molecular Properties

Compound Name(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
PubChem CID71602727
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
SMILESC[C@@H]1C[C@H](O)[C@@]2(O[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O5/c1-14-11-22(29)27(32-24(14)30)15(2)23-21(31-27)13-20-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(20,23)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyALUAOJVITKTBMV-ZDGJVIRISA-N
XLogP4.00
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-3',16-diol
CID 162963395
(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone
CID 124746058

Frequently Asked Questions

What is the IUPAC name of (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol?
The IUPAC name of (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol (CID 71602727) is (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol.
What is the SMILES notation for (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol?
The canonical SMILES for (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol is C[C@@H]1C[C@H](O)[C@@]2(O[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol?
The InChIKey is ALUAOJVITKTBMV-ZDGJVIRISA-N. The full InChI is InChI=1S/C27H42O5/c1-14-11-22(29)27(32-24(14)30)15(2)23-21(31-27)13-20-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(20,23)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol?
(1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol has a molecular weight of 446.63 g/mol, XLogP of 4.00, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol is sourced from PubChem (CID 71602727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).