2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone

C25H36N2O3 — CID 59897428

IUPAC2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1
InChIInChI=1S/C25H36N2O3/c1-25-10-9-20-19-6-4-18(30-16-24(29)27-13-11-26(2)12-14-27)15-17(19)3-5-21(20)22(25)7-8-23(25)28/h4,6,15,20-23,28H,3,5,7-14,16H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeySDQSGQCSHBWFQD-BZDYCCQFSA-N
MW412.57 g/mol
LogP3.06
Rot. Bonds3

About 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 59897428) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID59897428
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1
InChIInChI=1S/C25H36N2O3/c1-25-10-9-20-19-6-4-18(30-16-24(29)27-13-11-26(2)12-14-27)15-17(19)3-5-21(20)22(25)7-8-23(25)28/h4,6,15,20-23,28H,3,5,7-14,16H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeySDQSGQCSHBWFQD-BZDYCCQFSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
ethane;(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 153367199
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(8R,9S,13S,14S,17S)-3-(2-iminobut-3-ynoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 146583797
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(8R,9S,13S,14S,17S)-3-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59871988

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 59897428) is 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)CC1.
What is the InChIKey of 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SDQSGQCSHBWFQD-BZDYCCQFSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-25-10-9-20-19-6-4-18(30-16-24(29)27-13-11-26(2)12-14-27)15-17(19)3-5-21(20)22(25)7-8-23(25)28/h4,6,15,20-23,28H,3,5,7-14,16H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1.
What are the key properties of 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 412.57 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 59897428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).