[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate

C39H56O8 — CID 74386441

IUPAC[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
SMILESCCC1(C)CCC2C(CCC3C(C)(C)CCCC23C(=O)OCC2OC(Oc3cc4cc(C)cc(C)c4cc3OC)C(O)C(O)C2O)C1
InChIInChI=1S/C39H56O8/c1-8-38(6)15-12-27-24(20-38)10-11-31-37(4,5)13-9-14-39(27,31)36(43)45-21-30-32(40)33(41)34(42)35(47-30)46-29-18-25-17-22(2)16-23(3)26(25)19-28(29)44-7/h16-19,24,27,30-35,40-42H,8-15,20-21H2,1-7H3
InChIKeyNXJZBMCVJSZPES-UHFFFAOYSA-N
MW652.87 g/mol
LogP6.63
Rot. Bonds7

About [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate

[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate (PubChem CID 74386441) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
PubChem CID74386441
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Name[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
SMILESCCC1(C)CCC2C(CCC3C(C)(C)CCCC23C(=O)OCC2OC(Oc3cc4cc(C)cc(C)c4cc3OC)C(O)C(O)C2O)C1
InChIInChI=1S/C39H56O8/c1-8-38(6)15-12-27-24(20-38)10-11-31-37(4,5)13-9-14-39(27,31)36(43)45-21-30-32(40)33(41)34(42)35(47-30)46-29-18-25-17-22(2)16-23(3)26(25)19-28(29)44-7/h16-19,24,27,30-35,40-42H,8-15,20-21H2,1-7H3
InChIKeyNXJZBMCVJSZPES-UHFFFAOYSA-N
XLogP6.63
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate with MolForge

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Related Compounds

[(3S,4R,5R,6S)-4,5-dihydroxy-6-(1-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-3-yl] (4aS,4bS,7S,8aS,10aS)-7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate
CID 162883793
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[6-(3-chloro-6-hydroxy-4-methoxy-2-propylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162874365
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 78319676
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate (CID 74386441) is [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate is CCC1(C)CCC2C(CCC3C(C)(C)CCCC23C(=O)OCC2OC(Oc3cc4cc(C)cc(C)c4cc3OC)C(O)C(O)C2O)C1.
What is the InChIKey of [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate?
The InChIKey is NXJZBMCVJSZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O8/c1-8-38(6)15-12-27-24(20-38)10-11-31-37(4,5)13-9-14-39(27,31)36(43)45-21-30-32(40)33(41)34(42)35(47-30)46-29-18-25-17-22(2)16-23(3)26(25)19-28(29)44-7/h16-19,24,27,30-35,40-42H,8-15,20-21H2,1-7H3.
What are the key properties of [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate?
[3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate has a molecular weight of 652.87 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(3-methoxy-5,7-dimethylnaphthalen-2-yl)oxyoxan-2-yl]methyl 7-ethyl-1,1,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-4a-carboxylate is sourced from PubChem (CID 74386441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).