methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C36H60O10 — CID 155978699

IUPACmethyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(C[C@@H](O)[C@@H]3[C@@H]([C@](C)(C/C=C/C(C)(C)OO)O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C36H60O10/c1-21(2)22-11-17-34(6)26(33(22,5)16-13-27(39)43-9)19-24(38)28-23(12-18-35(28,34)7)36(8,15-10-14-32(3,4)46-42)45-31-30(41)29(40)25(20-37)44-31/h10,14,22-26,28-31,37-38,40-42H,1,11-13,15-20H2,2-9H3/b14-10+/t22-,23-,24+,25-,26?,28-,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKeyJEVZSEGAICEZOI-OXSCLTQESA-N
MW652.87 g/mol
LogP4.78
Rot. Bonds12

About methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 155978699) has the molecular formula C36H60O10 and a molecular weight of 652.87 g/mol. Its IUPAC name is methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID155978699
Molecular FormulaC36H60O10
Molecular Weight652.87 g/mol
Exact Mass652.42
IUPAC Namemethyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(C[C@@H](O)[C@@H]3[C@@H]([C@](C)(C/C=C/C(C)(C)OO)O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C36H60O10/c1-21(2)22-11-17-34(6)26(33(22,5)16-13-27(39)43-9)19-24(38)28-23(12-18-35(28,34)7)36(8,15-10-14-32(3,4)46-42)45-31-30(41)29(40)25(20-37)44-31/h10,14,22-26,28-31,37-38,40-42H,1,11-13,15-20H2,2-9H3/b14-10+/t22-,23-,24+,25-,26?,28-,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKeyJEVZSEGAICEZOI-OXSCLTQESA-N
XLogP4.78
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.87
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 163339293
(2S,3R,4S,5R,6R)-2-[(Z,2R)-6-hydroperoxy-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162898583
3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 155978703
2-[[6-[6-hydroperoxy-6-methyl-2-(2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162819385
3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 155978705
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 101458195
methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162886909
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101423534
methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 90999483
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10676870
3-[3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 73321057
(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163012226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 155978699) is methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)C(C[C@@H](O)[C@@H]3[C@@H]([C@](C)(C/C=C/C(C)(C)OO)O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]32C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is JEVZSEGAICEZOI-OXSCLTQESA-N. The full InChI is InChI=1S/C36H60O10/c1-21(2)22-11-17-34(6)26(33(22,5)16-13-27(39)43-9)19-24(38)28-23(12-18-35(28,34)7)36(8,15-10-14-32(3,4)46-42)45-31-30(41)29(40)25(20-37)44-31/h10,14,22-26,28-31,37-38,40-42H,1,11-13,15-20H2,2-9H3/b14-10+/t22-,23-,24+,25-,26?,28-,29-,30+,31-,33-,34+,35+,36-/m0/s1.
What are the key properties of methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 652.87 g/mol, XLogP of 4.78, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 155978699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).