(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C29H46O2Si — CID 53318441

IUPAC(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC=C([C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)[Si](CCC)(CCC)CCC
InChIInChI=1S/C29H46O2Si/c1-6-17-32(18-7-2,19-8-3)21(4)29(31)16-14-27-26-11-9-22-20-23(30)10-12-24(22)25(26)13-15-28(27,29)5/h10,12,20,25-27,30-31H,4,6-9,11,13-19H2,1-3,5H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyZZFABXMANOIBFV-MJXUZWQSSA-N
MW454.77 g/mol
LogP7.75
Rot. Bonds8

About (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53318441) has the molecular formula C29H46O2Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID53318441
Molecular FormulaC29H46O2Si
Molecular Weight454.77 g/mol
Exact Mass454.33
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC=C([C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)[Si](CCC)(CCC)CCC
InChIInChI=1S/C29H46O2Si/c1-6-17-32(18-7-2,19-8-3)21(4)29(31)16-14-27-26-11-9-22-20-23(30)10-12-24(22)25(26)13-15-28(27,29)5/h10,12,20,25-27,30-31H,4,6-9,11,13-19H2,1-3,5H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyZZFABXMANOIBFV-MJXUZWQSSA-N
XLogP7.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
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
13,17-dimethyl-17-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143559763
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(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
(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
(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
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53318441) is (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C=C([C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)[Si](CCC)(CCC)CCC.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ZZFABXMANOIBFV-MJXUZWQSSA-N. The full InChI is InChI=1S/C29H46O2Si/c1-6-17-32(18-7-2,19-8-3)21(4)29(31)16-14-27-26-11-9-22-20-23(30)10-12-24(22)25(26)13-15-28(27,29)5/h10,12,20,25-27,30-31H,4,6-9,11,13-19H2,1-3,5H3/t25-,26-,27+,28+,29-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 454.77 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-17-(1-tripropylsilylethenyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53318441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).