(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

C21H26O2 — CID 154489016

IUPAC(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC21CC=CO1
InChIInChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,4,6,12-13,17-19,22H,3,5,7-11H2,1H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyJZEUCNCIVXRHDM-AUGMSIGLSA-N
MW310.44 g/mol
LogP4.92
Rot. Bonds

About (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (PubChem CID 154489016) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
PubChem CID154489016
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC21CC=CO1
InChIInChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,4,6,12-13,17-19,22H,3,5,7-11H2,1H3/t17-,18-,19+,20+,21?/m1/s1
InChIKeyJZEUCNCIVXRHDM-AUGMSIGLSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11209591
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
13,17-dimethyl-17-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143559763

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (CID 154489016) is (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC21CC=CO1.
What is the InChIKey of (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is JZEUCNCIVXRHDM-AUGMSIGLSA-N. The full InChI is InChI=1S/C21H26O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,4,6,12-13,17-19,22H,3,5,7-11H2,1H3/t17-,18-,19+,20+,21?/m1/s1.
What are the key properties of (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
(8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 310.44 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,13'S,14'S)-13'-methylspiro[3H-furan-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 154489016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).