(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O8 — CID 163054565

IUPAC(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CCC[C@H]2[C@@]1(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H](C)[C@]2(C)CC/C(=C/CO)CO
InChIInChI=1S/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19+,20-,21+,22-,23+,24+,25+,26-/m1/s1
InChIKeyNRZBODCTCGUFOH-URBTVRDVSA-N
MW484.63 g/mol
LogP1.27
Rot. Bonds9

About (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163054565) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163054565
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Name(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CCC[C@H]2[C@@]1(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H](C)[C@]2(C)CC/C(=C/CO)CO
InChIInChI=1S/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19+,20-,21+,22-,23+,24+,25+,26-/m1/s1
InChIKeyNRZBODCTCGUFOH-URBTVRDVSA-N
XLogP1.27
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101192520
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 57061966
2-[2-(11-hydroxy-10-methoxy-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-en-7-yl)ethyl]but-2-ene-1,4-diol
CID 74002382
2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955840
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911630
(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
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 85258629
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
CID 38355618

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163054565) is (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=CCC[C@H]2[C@@]1(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H](C)[C@]2(C)CC/C(=C/CO)CO.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NRZBODCTCGUFOH-URBTVRDVSA-N. The full InChI is InChI=1S/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19+,20-,21+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 1.27, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[[(4aS,7R,8S,8aR)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163054565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).