[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C34H54O12 — CID 102518694

IUPAC[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C34H54O12/c1-18(2)29(44-27(39)17-25(37)28-22(6)32(40)45-33(28)41)31(42-7)26(38)16-24(36)21(5)23(35)11-10-19(3)30-20(4)12-14-34(46-30)13-8-9-15-43-34/h18-21,23,25-26,29-31,35,37-38H,8-17H2,1-7H3/t19-,20+,21-,23-,25+,26+,29+,30+,31-,34-/m0/s1
InChIKeyIUIRMRSGWOEQKT-JAJBRNCFSA-N
MW654.79 g/mol
LogP3.17
Rot. Bonds16

About [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 102518694) has the molecular formula C34H54O12 and a molecular weight of 654.79 g/mol. Its IUPAC name is [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID102518694
Molecular FormulaC34H54O12
Molecular Weight654.79 g/mol
Exact Mass654.36
IUPAC Name[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C34H54O12/c1-18(2)29(44-27(39)17-25(37)28-22(6)32(40)45-33(28)41)31(42-7)26(38)16-24(36)21(5)23(35)11-10-19(3)30-20(4)12-14-34(46-30)13-8-9-15-43-34/h18-21,23,25-26,29-31,35,37-38H,8-17H2,1-7H3/t19-,20+,21-,23-,25+,26+,29+,30+,31-,34-/m0/s1
InChIKeyIUIRMRSGWOEQKT-JAJBRNCFSA-N
XLogP3.17
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 102518694) is [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C.
What is the InChIKey of [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is IUIRMRSGWOEQKT-JAJBRNCFSA-N. The full InChI is InChI=1S/C34H54O12/c1-18(2)29(44-27(39)17-25(37)28-22(6)32(40)45-33(28)41)31(42-7)26(38)16-24(36)21(5)23(35)11-10-19(3)30-20(4)12-14-34(46-30)13-8-9-15-43-34/h18-21,23,25-26,29-31,35,37-38H,8-17H2,1-7H3/t19-,20+,21-,23-,25+,26+,29+,30+,31-,34-/m0/s1.
What are the key properties of [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
[(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 654.79 g/mol, XLogP of 3.17, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,8S,9S,12S)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-12-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 102518694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).