(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one

C20H26O6 — CID 56603077

IUPAC(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
SMILESC=C1C(=O)C23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)C2C(C)(C)CCC(O)C25[C@@H]3CC[C@@H]14
InChIInChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11?,12?,14-,15+,16-,18?,19?,20-/m0/s1
InChIKeyWHRDRHNMTIXZNY-SGZLRMCLSA-N
MW362.42 g/mol
LogP0.74
Rot. Bonds

About (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one

(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one (PubChem CID 56603077) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one.

Molecular Properties

Compound Name(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
PubChem CID56603077
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
SMILESC=C1C(=O)C23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)C2C(C)(C)CCC(O)C25[C@@H]3CC[C@@H]14
InChIInChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11?,12?,14-,15+,16-,18?,19?,20-/m0/s1
InChIKeyWHRDRHNMTIXZNY-SGZLRMCLSA-N
XLogP0.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one with MolForge

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Related Compounds

(1R,2R,5S,8R,9R,13R,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 20786684
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140
N-[3-[(1R,3S,5R,7S,11R,12R,13S,16S,19R,20S,21R)-1,20,21-trihydroxy-10,10-dimethyl-17-methylidene-18-oxo-2,4,6-trioxahexacyclo[9.8.1.116,19.03,12.07,12.013,19]henicosan-5-yl]propyl]acetamide
CID 11569435
[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 11133622
(1R,2R,3S,5S,8R,9S,11S,13S,14S,15R)-3,13,14-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 163094566
(1S,5S,10S,11R,15R,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 162698285
(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
CID 162995905
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 73023947
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 102588467
(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 140500380

Frequently Asked Questions

What is the IUPAC name of (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one?
The IUPAC name of (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one (CID 56603077) is (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one.
What is the SMILES notation for (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one?
The canonical SMILES for (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one is C=C1C(=O)C23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)C2C(C)(C)CCC(O)C25[C@@H]3CC[C@@H]14.
What is the InChIKey of (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one?
The InChIKey is WHRDRHNMTIXZNY-SGZLRMCLSA-N. The full InChI is InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11?,12?,14-,15+,16-,18?,19?,20-/m0/s1.
What are the key properties of (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one?
(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one has a molecular weight of 362.42 g/mol, XLogP of 0.74, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one is sourced from PubChem (CID 56603077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).