2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol

C27H34O3 — CID 22858087

IUPAC2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
SMILESC[C@]12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2OCCO
InChIInChI=1S/C27H34O3/c1-27-14-13-23-22-10-8-21(30-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(27)11-12-26(27)29-16-15-28/h2-6,8,10,17,23-26,28H,7,9,11-16,18H2,1H3/t23?,24?,25?,26?,27-/m0/s1
InChIKeyPMXZGMALIZRWLK-GLMNMBRWSA-N
MW406.57 g/mol
LogP5.50
Rot. Bonds6

About 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol

2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol (PubChem CID 22858087) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
PubChem CID22858087
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
SMILESC[C@]12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2OCCO
InChIInChI=1S/C27H34O3/c1-27-14-13-23-22-10-8-21(30-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(27)11-12-26(27)29-16-15-28/h2-6,8,10,17,23-26,28H,7,9,11-16,18H2,1H3/t23?,24?,25?,26?,27-/m0/s1
InChIKeyPMXZGMALIZRWLK-GLMNMBRWSA-N
XLogP5.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol with MolForge

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Related Compounds

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
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
(8R,9S,13S,14S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 137465529
(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
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
(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
(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
2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 14429692
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 142613703
3-benzyl-17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142068323
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
CID 142399101

Frequently Asked Questions

What is the IUPAC name of 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The IUPAC name of 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) is 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The canonical SMILES for 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol is C[C@]12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2OCCO.
What is the InChIKey of 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
The InChIKey is PMXZGMALIZRWLK-GLMNMBRWSA-N. The full InChI is InChI=1S/C27H34O3/c1-27-14-13-23-22-10-8-21(30-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(27)11-12-26(27)29-16-15-28/h2-6,8,10,17,23-26,28H,7,9,11-16,18H2,1H3/t23?,24?,25?,26?,27-/m0/s1.
What are the key properties of 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol?
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol has a molecular weight of 406.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol is sourced from PubChem (CID 22858087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).