(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C32H54O10 — CID 102146304

IUPAC(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=C[C@@](C)(CC[C@]1(C)[C@@H](C)CC(O)[C@]2(C)C(C)=CCC[C@@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H54O10/c1-9-30(6,13-14-31(7)17(3)15-21(33)32(8)16(2)11-10-12-20(31)32)42-29-27(25(37)23(35)19(5)40-29)41-28-26(38)24(36)22(34)18(4)39-28/h9,11,17-29,33-38H,1,10,12-15H2,2-8H3/t17-,18-,19-,20-,21?,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+/m0/s1
InChIKeyIHYWGKUUMKCRRS-JQAIJQEYSA-N
MW598.77 g/mol
LogP2.18
Rot. Bonds8

About (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 102146304) has the molecular formula C32H54O10 and a molecular weight of 598.77 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID102146304
Molecular FormulaC32H54O10
Molecular Weight598.77 g/mol
Exact Mass598.37
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=C[C@@](C)(CC[C@]1(C)[C@@H](C)CC(O)[C@]2(C)C(C)=CCC[C@@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H54O10/c1-9-30(6,13-14-31(7)17(3)15-21(33)32(8)16(2)11-10-12-20(31)32)42-29-27(25(37)23(35)19(5)40-29)41-28-26(38)24(36)22(34)18(4)39-28/h9,11,17-29,33-38H,1,10,12-15H2,2-8H3/t17-,18-,19-,20-,21?,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+/m0/s1
InChIKeyIHYWGKUUMKCRRS-JQAIJQEYSA-N
XLogP2.18
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 163065086
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 44715607
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4R,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162856178
3,4,8,8a-tetramethyl-4-(3-methylpenta-2,4-dienyl)-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 85434292
(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 101345915
(2S,4R,5R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 134766578
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163018007
(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
CID 162994350
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146507394
(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 91854438
2-[[6-[2-[(2E,6Z,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 131751202

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 102146304) is (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C[C@@](C)(CC[C@]1(C)[C@@H](C)CC(O)[C@]2(C)C(C)=CCC[C@@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is IHYWGKUUMKCRRS-JQAIJQEYSA-N. The full InChI is InChI=1S/C32H54O10/c1-9-30(6,13-14-31(7)17(3)15-21(33)32(8)16(2)11-10-12-20(31)32)42-29-27(25(37)23(35)19(5)40-29)41-28-26(38)24(36)22(34)18(4)39-28/h9,11,17-29,33-38H,1,10,12-15H2,2-8H3/t17-,18-,19-,20-,21?,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 598.77 g/mol, XLogP of 2.18, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1R,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102146304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).