(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

C19H24O8 — CID 14583169

IUPAC(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11+,12+,13-,16-,17-,18+,19+/m0/s1
InChIKeyVCYXZJKAYAIMDV-ITKNPAOSSA-N
MW380.39 g/mol
LogP-0.81
Rot. Bonds1

About (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (PubChem CID 14583169) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
PubChem CID14583169
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11+,12+,13-,16-,17-,18+,19+/m0/s1
InChIKeyVCYXZJKAYAIMDV-ITKNPAOSSA-N
XLogP-0.81
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The IUPAC name of (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (CID 14583169) is (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The canonical SMILES for (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The InChIKey is VCYXZJKAYAIMDV-ITKNPAOSSA-N. The full InChI is InChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11+,12+,13-,16-,17-,18+,19+/m0/s1.
What are the key properties of (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
(1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of -0.81, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,8R,9S,10R,11S,12R,13S)-5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is sourced from PubChem (CID 14583169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).