[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C27H43NO3 — CID 70501716

IUPAC[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C(N2CCCCC2)C[C@H]2[C@@H]3CCC4CC(C)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H43NO3/c1-17-14-19-8-9-20-21(27(19,4)16-24(17)30)10-11-26(3)22(20)15-23(25(26)31-18(2)29)28-12-6-5-7-13-28/h17,19-23,25H,5-16H2,1-4H3/t17?,19?,20-,21-,22+,23?,25?,26+,27+/m1/s1
InChIKeyKGYRDRGMTPUKJE-VJVFUNHDSA-N
MW429.65 g/mol
LogP5.24
Rot. Bonds2

About [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70501716) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70501716
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C(N2CCCCC2)C[C@H]2[C@@H]3CCC4CC(C)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H43NO3/c1-17-14-19-8-9-20-21(27(19,4)16-24(17)30)10-11-26(3)22(20)15-23(25(26)31-18(2)29)28-12-6-5-7-13-28/h17,19-23,25H,5-16H2,1-4H3/t17?,19?,20-,21-,22+,23?,25?,26+,27+/m1/s1
InChIKeyKGYRDRGMTPUKJE-VJVFUNHDSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S,17R)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70501715
[(10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154790164
[(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;methanesulfonate
CID 87892917
[(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684277
[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684010
[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide
CID 67684341
[(5S,8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129010360
[(2S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 143209800
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70522873
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 21126274
[3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 76583975
[(2R,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10413622

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70501716) is [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C(N2CCCCC2)C[C@H]2[C@@H]3CCC4CC(C)C(=O)C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KGYRDRGMTPUKJE-VJVFUNHDSA-N. The full InChI is InChI=1S/C27H43NO3/c1-17-14-19-8-9-20-21(27(19,4)16-24(17)30)10-11-26(3)22(20)15-23(25(26)31-18(2)29)28-12-6-5-7-13-28/h17,19-23,25H,5-16H2,1-4H3/t17?,19?,20-,21-,22+,23?,25?,26+,27+/m1/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 429.65 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70501716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).