(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione

C36H48O7 — CID 139587068

IUPAC(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
SMILESC/C1=C/C=C\[C@H](C)[C@H](O)/C(C)=C\C[C@@H]2C[C@@H](C[C@]3(CC(=O)[C@H](C)[C@@H](C4CCCCC4)O3)O2)OC(=O)c2cc(C)c(O)cc21
InChIInChI=1S/C36H48O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,33-34,37,39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,33-,34-,36-/m0/s1
InChIKeyYBUUGMJRWJPRHL-GVUUHWFFSA-N
MW592.77 g/mol
LogP6.98
Rot. Bonds1

About (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione

(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione (PubChem CID 139587068) has the molecular formula C36H48O7 and a molecular weight of 592.77 g/mol. Its IUPAC name is (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione.

Molecular Properties

Compound Name(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
PubChem CID139587068
Molecular FormulaC36H48O7
Molecular Weight592.77 g/mol
Exact Mass592.34
IUPAC Name(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
SMILESC/C1=C/C=C\[C@H](C)[C@H](O)/C(C)=C\C[C@@H]2C[C@@H](C[C@]3(CC(=O)[C@H](C)[C@@H](C4CCCCC4)O3)O2)OC(=O)c2cc(C)c(O)cc21
InChIInChI=1S/C36H48O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,33-34,37,39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,33-,34-,36-/m0/s1
InChIKeyYBUUGMJRWJPRHL-GVUUHWFFSA-N
XLogP6.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione with MolForge

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Related Compounds

(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
CID 163116919
(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
CID 162818313
(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
CID 163035483
(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one
CID 76764538
(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
CID 177449200
(1R,4S,5'S,6R,6'S,8S,10E,12S,13S,14E,16E,20R,21Z,24R)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 155928593
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 172898046
(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 15932306
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-ethyl-12,21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 14706233
(1R,4S,5'S,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 118517211
(1R,4S,4'S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 171122342
(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-cyclohexyl-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 177450588

Frequently Asked Questions

What is the IUPAC name of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione?
The IUPAC name of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione (CID 139587068) is (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione.
What is the SMILES notation for (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione?
The canonical SMILES for (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione is C/C1=C/C=C\[C@H](C)[C@H](O)/C(C)=C\C[C@@H]2C[C@@H](C[C@]3(CC(=O)[C@H](C)[C@@H](C4CCCCC4)O3)O2)OC(=O)c2cc(C)c(O)cc21.
What is the InChIKey of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione?
The InChIKey is YBUUGMJRWJPRHL-GVUUHWFFSA-N. The full InChI is InChI=1S/C36H48O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,33-34,37,39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,33-,34-,36-/m0/s1.
What are the key properties of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione?
(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione has a molecular weight of 592.77 g/mol, XLogP of 6.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione is sourced from PubChem (CID 139587068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).