(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol

C18H22O3 — CID 11887731

IUPAC(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
SMILESC[C@@]12C[C@H]3O[C@]34c3ccc(O)cc3CC[C@H]4[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-17-9-16-18(21-16)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyMVSFFIDSUJVOMJ-WEVKCVHISA-N
MW286.37 g/mol
LogP2.73
Rot. Bonds

About (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol

(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol (PubChem CID 11887731) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol.

Molecular Properties

Compound Name(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
PubChem CID11887731
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
SMILESC[C@@]12C[C@H]3O[C@]34c3ccc(O)cc3CC[C@H]4[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-17-9-16-18(21-16)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyMVSFFIDSUJVOMJ-WEVKCVHISA-N
XLogP2.73
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol with MolForge

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Related Compounds

(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8S,9R,11S,13S,14S)-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,9,11,16-tetrol
CID 139931643
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 11890284
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol?
The IUPAC name of (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol (CID 11887731) is (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol.
What is the SMILES notation for (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol?
The canonical SMILES for (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol is C[C@@]12C[C@H]3O[C@]34c3ccc(O)cc3CC[C@H]4[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol?
The InChIKey is MVSFFIDSUJVOMJ-WEVKCVHISA-N. The full InChI is InChI=1S/C18H22O3/c1-17-9-16-18(21-16)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol?
(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol has a molecular weight of 286.37 g/mol, XLogP of 2.73, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol is sourced from PubChem (CID 11887731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).