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

C39H62O14 — CID 11331681

IUPAC(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@@H](O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H62O14/c1-16-15-48-39(34(47)27(16)41)17(2)26-24(53-39)13-23-21-7-6-19-12-20(8-10-37(19,4)22(21)9-11-38(23,26)5)50-36-33(31(45)29(43)25(14-40)51-36)52-35-32(46)30(44)28(42)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-/m0/s1
InChIKeyDABWSYUOALRPOQ-IPBGRLBVSA-N
MW754.91 g/mol
LogP0.33
Rot. Bonds5

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

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 11331681) has the molecular formula C39H62O14 and a molecular weight of 754.91 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID11331681
Molecular FormulaC39H62O14
Molecular Weight754.91 g/mol
Exact Mass754.41
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@@H](O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H62O14/c1-16-15-48-39(34(47)27(16)41)17(2)26-24(53-39)13-23-21-7-6-19-12-20(8-10-37(19,4)22(21)9-11-38(23,26)5)50-36-33(31(45)29(43)25(14-40)51-36)52-35-32(46)30(44)28(42)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-/m0/s1
InChIKeyDABWSYUOALRPOQ-IPBGRLBVSA-N
XLogP0.33
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 50.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-hydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162882603
2-[4,5-dihydroxy-6-[3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 78087992
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,6R,7S,9S,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-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 71484110
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,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'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163001436
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4R,5'R,6S,7R,8S,9R,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]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163028730
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 78174057
(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4R,5'R,6S,7R,8S,9R,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]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162938333
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(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'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 11018329
(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7R,8S,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'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 176520030
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'R,6S,7S,8R,9S,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 127044291
(2S,4S,5R)-2-[(2R,4S,5S)-5-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(9S,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-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 157119917
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 44575741

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 11331681) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@@H](O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is DABWSYUOALRPOQ-IPBGRLBVSA-N. The full InChI is InChI=1S/C39H62O14/c1-16-15-48-39(34(47)27(16)41)17(2)26-24(53-39)13-23-21-7-6-19-12-20(8-10-37(19,4)22(21)9-11-38(23,26)5)50-36-33(31(45)29(43)25(14-40)51-36)52-35-32(46)30(44)28(42)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 754.91 g/mol, XLogP of 0.33, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1S,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13R,16S)-3',4'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11331681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).