(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H43N3O3 — CID 151127788

IUPAC(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOC[C@@]1(O)CC[C@@]2(CC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Nc5ccc(C#N)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H43N3O3/c1-4-30-15-14-29(35,19-36-5-2)16-21(30)7-8-22-23-9-10-25(28(23,3)13-12-24(22)30)27(34)33-26-11-6-20(17-31)18-32-26/h6,11,18,21-25,35H,4-5,7-10,12-16,19H2,1-3H3,(H,32,33,34)/t21-,22-,23-,24-,25+,28-,29+,30-/m0/s1
InChIKeyMTOLWZOXBMORCI-RTBBFLOYSA-N
MW493.69 g/mol
LogP5.71
Rot. Bonds6

About (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide

(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 151127788) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID151127788
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOC[C@@]1(O)CC[C@@]2(CC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Nc5ccc(C#N)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H43N3O3/c1-4-30-15-14-29(35,19-36-5-2)16-21(30)7-8-22-23-9-10-25(28(23,3)13-12-24(22)30)27(34)33-26-11-6-20(17-31)18-32-26/h6,11,18,21-25,35H,4-5,7-10,12-16,19H2,1-3H3,(H,32,33,34)/t21-,22-,23-,24-,25+,28-,29+,30-/m0/s1
InChIKeyMTOLWZOXBMORCI-RTBBFLOYSA-N
XLogP5.71
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 154949522
2-bromo-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156666976
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 142612900
1-[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 142613014
2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
CID 159004008
(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036301
1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
1-[6-[[(1R)-1-[(3R,5R,8R,9S,10S,13S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]-3-pyridinyl]pyrazole-3-carbonitrile
CID 146659945
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804
1-[(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155339487

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 151127788) is (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCOC[C@@]1(O)CC[C@@]2(CC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Nc5ccc(C#N)cn5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is MTOLWZOXBMORCI-RTBBFLOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-4-30-15-14-29(35,19-36-5-2)16-21(30)7-8-22-23-9-10-25(28(23,3)13-12-24(22)30)27(34)33-26-11-6-20(17-31)18-32-26/h6,11,18,21-25,35H,4-5,7-10,12-16,19H2,1-3H3,(H,32,33,34)/t21-,22-,23-,24-,25+,28-,29+,30-/m0/s1.
What are the key properties of (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 151127788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).