(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C21H30O6 — CID 46849336

IUPAC(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3OC2OC
InChIInChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-,17+,18?,20-,21+/m0/s1
InChIKeyPFNVKSDNOBXQRP-AAUCQNCMSA-N
MW378.47 g/mol
LogP1.03
Rot. Bonds1

About (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 46849336) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID46849336
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3OC2OC
InChIInChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-,17+,18?,20-,21+/m0/s1
InChIKeyPFNVKSDNOBXQRP-AAUCQNCMSA-N
XLogP1.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one with MolForge

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Related Compounds

(1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 46906439
(1S,2S,3S,5S,8S,9S,11R,15R,16R,18R)-3,15,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 98101726
(1S,2S,5S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102371731
(1R,2R,4S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 45271567
[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
2-[3-[4-[2-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]ethyl]triazol-1-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 166630888
(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 11726283
[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 45100925
[(1S,2R,5S,7R,8R,9R,11R,15S,16S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 102160066
(1R,2R,4R,8S,9S,10S,13R,16S)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 125040620
[(1R,2R,5S,9S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10067215
17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one
CID 75079874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The IUPAC name of (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 46849336) is (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.
What is the SMILES notation for (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The canonical SMILES for (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3OC2OC.
What is the InChIKey of (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The InChIKey is PFNVKSDNOBXQRP-AAUCQNCMSA-N. The full InChI is InChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-,17+,18?,20-,21+/m0/s1.
What are the key properties of (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 378.47 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 46849336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).