(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

C27H40O5 — CID 11282222

IUPAC(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](CO)CO2
InChIInChI=1S/C27H40O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)11-21-19-5-4-17-10-18(29)7-8-25(17,2)20(19)12-23(30)26(21,24)3/h4,15-16,18-22,24,28-29H,5-14H2,1-3H3/t15-,16-,18-,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1
InChIKeyJHRYQGXOIWFJGK-FOWCCNIQSA-N
MW444.61 g/mol
LogP3.87
Rot. Bonds1

About (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one (PubChem CID 11282222) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one.

Molecular Properties

Compound Name(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
PubChem CID11282222
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](CO)CO2
InChIInChI=1S/C27H40O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)11-21-19-5-4-17-10-18(29)7-8-25(17,2)20(19)12-23(30)26(21,24)3/h4,15-16,18-22,24,28-29H,5-14H2,1-3H3/t15-,16-,18-,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1
InChIKeyJHRYQGXOIWFJGK-FOWCCNIQSA-N
XLogP3.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one with MolForge

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Related Compounds

(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
(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
(1R,2R,4S,5'R,6R,7S,8R,9S,10S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
CID 162963796
(1S,2S,4S,5'R,6R,7S,8S,9S,12R,13R,16R)-16-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
CID 162940335
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
CID 71439853
(5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
CID 50909380
(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
(5'S,7R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 11517602
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 24849056
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 162958834
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
(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione
CID 10048127

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?
The IUPAC name of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one (CID 11282222) is (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one.
What is the SMILES notation for (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?
The canonical SMILES for (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](CO)CO2.
What is the InChIKey of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?
The InChIKey is JHRYQGXOIWFJGK-FOWCCNIQSA-N. The full InChI is InChI=1S/C27H40O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)11-21-19-5-4-17-10-18(29)7-8-25(17,2)20(19)12-23(30)26(21,24)3/h4,15-16,18-22,24,28-29H,5-14H2,1-3H3/t15-,16-,18-,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1.
What are the key properties of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one has a molecular weight of 444.61 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one is sourced from PubChem (CID 11282222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).