[(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

C38H54O7 — CID 162883793

IUPAC[(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
SMILESCC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C(=O)O[C@H]2CO[C@@H](Oc3ccc4c(C)cc(C)cc4c3OC)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3/t24-,27-,29-,30-,31-,32+,34-,37-,38-/m0/s1
InChIKeyOCBBYXQKZNCDEX-FCNIVSFSSA-N
MW622.84 g/mol
LogP7.27
Rot. Bonds6

About [(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

[(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 (PubChem CID 162883793) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162883793
Molecular FormulaC38H54O7
Molecular Weight622.84 g/mol
Exact Mass622.39
IUPAC Name[(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
SMILESCC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C(=O)O[C@H]2CO[C@@H](Oc3ccc4c(C)cc(C)cc4c3OC)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3/t24-,27-,29-,30-,31-,32+,34-,37-,38-/m0/s1
InChIKeyOCBBYXQKZNCDEX-FCNIVSFSSA-N
XLogP7.27
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
CID 135035103
4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one
CID 78407214
7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
6-(2,4-dimethylphenoxy)-2,2-dimethylcyclohexan-1-ol
CID 79847464
(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005
6,7,14-trimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 10838304
(2S,4S,5R)-2-(4-(18F)fluoronaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 164817617
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
CID 130186746
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)cyclopentan-1-ol
CID 79856366

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C(=O)O[C@H]2CO[C@@H](Oc3ccc4c(C)cc(C)cc4c3OC)[C@H](O)[C@H]2O)C1.
What is the InChIKey of [(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?
The InChIKey is OCBBYXQKZNCDEX-FCNIVSFSSA-N. The full InChI is InChI=1S/C38H54O7/c1-8-37(6)17-14-27-24(20-37)10-13-30-36(4,5)15-9-16-38(27,30)35(41)45-29-21-43-34(32(40)31(29)39)44-28-12-11-25-23(3)18-22(2)19-26(25)33(28)42-7/h11-12,18-19,24,27,29-32,34,39-40H,8-10,13-17,20-21H2,1-7H3/t24-,27-,29-,30-,31-,32+,34-,37-,38-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 622.84 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162883793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).