(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

C20H28O4 — CID 22791896

IUPAC(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESCOC[C@H]1C[C@]2(C)[C@@H](O)[C@H](O)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C20H28O4/c1-20-9-12(10-24-2)18-14-6-4-13(21)7-11(14)3-5-15(18)16(20)8-17(22)19(20)23/h4,6-7,12,15-19,21-23H,3,5,8-10H2,1-2H3/t12-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyRYEYMRHOTCMZPT-BJKQHSPDSA-N
MW332.44 g/mol
LogP2.45
Rot. Bonds2

About (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 22791896) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID22791896
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESCOC[C@H]1C[C@]2(C)[C@@H](O)[C@H](O)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
InChIInChI=1S/C20H28O4/c1-20-9-12(10-24-2)18-14-6-4-13(21)7-11(14)3-5-15(18)16(20)8-17(22)19(20)23/h4,6-7,12,15-19,21-23H,3,5,8-10H2,1-2H3/t12-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyRYEYMRHOTCMZPT-BJKQHSPDSA-N
XLogP2.45
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol with MolForge

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Related Compounds

(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
(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
(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
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8S,9S,11S,13S,14S,17S)-11-(5-hydroxypentyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102169206
(8S,9S,11S,13S,14S,17R)-13,17-dimethyl-11-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 10472694
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-N-ethylacetamide
CID 53319800
(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)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 22791896) is (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is COC[C@H]1C[C@]2(C)[C@@H](O)[C@H](O)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12.
What is the InChIKey of (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is RYEYMRHOTCMZPT-BJKQHSPDSA-N. The full InChI is InChI=1S/C20H28O4/c1-20-9-12(10-24-2)18-14-6-4-13(21)7-11(14)3-5-15(18)16(20)8-17(22)19(20)23/h4,6-7,12,15-19,21-23H,3,5,8-10H2,1-2H3/t12-,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
(8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 332.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,16R,17R)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 22791896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).