(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C25H28O2 — CID 10089941

IUPAC(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,13,15,22-24,26H,7,9,11-12,14,16H2,1H3/t22-,23+,24+,25+/m1/s1
InChIKeyADHDVYVQLIMFHM-ROHNOIKCSA-N
MW360.50 g/mol
LogP5.39
Rot. Bonds3

About (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 10089941) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID10089941
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC=C3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,13,15,22-24,26H,7,9,11-12,14,16H2,1H3/t22-,23+,24+,25+/m1/s1
InChIKeyADHDVYVQLIMFHM-ROHNOIKCSA-N
XLogP5.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 66858518
(8R,9S,13S,14S)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 10089941) is (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC=C3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ADHDVYVQLIMFHM-ROHNOIKCSA-N. The full InChI is InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,13,15,22-24,26H,7,9,11-12,14,16H2,1H3/t22-,23+,24+,25+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
(8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 360.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 10089941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).