(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

C28H44O4 — CID 89423352

IUPAC(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
SMILESC=C1[C@@H](O)[C@]2(C)[C@@H]3[C@H](C[C@H]2[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]12)O[C@]1(CCC(C)CO1)[C@H]3C
InChIInChI=1S/C28H44O4/c1-15-8-11-28(31-14-15)17(3)24-22(32-28)13-21-20-7-6-18-12-19(29)9-10-26(18,4)23(20)16(2)25(30)27(21,24)5/h15,17-25,29-30H,2,6-14H2,1,3-5H3/t15?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+/m0/s1
InChIKeyWLAXWMADXHKRPZ-PWAVZCKISA-N
MW444.66 g/mol
LogP4.93
Rot. Bonds

About (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

(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 (PubChem CID 89423352) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89423352
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(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
SMILESC=C1[C@@H](O)[C@]2(C)[C@@H]3[C@H](C[C@H]2[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]12)O[C@]1(CCC(C)CO1)[C@H]3C
InChIInChI=1S/C28H44O4/c1-15-8-11-28(31-14-15)17(3)24-22(32-28)13-21-20-7-6-18-12-19(29)9-10-26(18,4)23(20)16(2)25(30)27(21,24)5/h15,17-25,29-30H,2,6-14H2,1,3-5H3/t15?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+/m0/s1
InChIKeyWLAXWMADXHKRPZ-PWAVZCKISA-N
XLogP4.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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
(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
(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](O)[C@]2(C)[C@@H]3[C@H](C[C@H]2[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]12)O[C@]1(CCC(C)CO1)[C@H]3C.
What is the InChIKey of (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?
The InChIKey is WLAXWMADXHKRPZ-PWAVZCKISA-N. The full InChI is InChI=1S/C28H44O4/c1-15-8-11-28(31-14-15)17(3)24-22(32-28)13-21-20-7-6-18-12-19(29)9-10-26(18,4)23(20)16(2)25(30)27(21,24)5/h15,17-25,29-30H,2,6-14H2,1,3-5H3/t15?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.66 g/mol, XLogP of 4.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89423352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).