(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one

C27H42O5 — CID 22872554

IUPAC(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C(O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O5/c1-14-7-10-27(31-13-14)15(2)21-20(32-27)12-19-18-6-5-16-11-17(28)8-9-25(16,3)22(18)23(29)24(30)26(19,21)4/h14-22,24,28,30H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,24?,25+,26+,27-/m1/s1
InChIKeyDGRJLOFFNWNGJO-CUOPSWSBSA-N
MW446.63 g/mol
LogP3.94
Rot. Bonds

About (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one (PubChem CID 22872554) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one.

Molecular Properties

Compound Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
PubChem CID22872554
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C(O)[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C27H42O5/c1-14-7-10-27(31-13-14)15(2)21-20(32-27)12-19-18-6-5-16-11-17(28)8-9-25(16,3)22(18)23(29)24(30)26(19,21)4/h14-22,24,28,30H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,24?,25+,26+,27-/m1/s1
InChIKeyDGRJLOFFNWNGJO-CUOPSWSBSA-N
XLogP3.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one with MolForge

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Related Compounds

(1S,2S,4S,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
CID 89423352
(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
CID 67738524
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(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
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-10-acetyloxy-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 163963944
(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,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one?
The IUPAC name of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one (CID 22872554) is (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one.
What is the SMILES notation for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one?
The canonical SMILES for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C(O)[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one?
The InChIKey is DGRJLOFFNWNGJO-CUOPSWSBSA-N. The full InChI is InChI=1S/C27H42O5/c1-14-7-10-27(31-13-14)15(2)21-20(32-27)12-19-18-6-5-16-11-17(28)8-9-25(16,3)22(18)23(29)24(30)26(19,21)4/h14-22,24,28,30H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,24?,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one?
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one has a molecular weight of 446.63 g/mol, XLogP of 3.94, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-10,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one is sourced from PubChem (CID 22872554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).