[(3R,5R,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-methylpiperidin-1-yl)methanone

C29H49NO3 — CID 155226731

IUPAC[(3R,5R,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-methylpiperidin-1-yl)methanone
SMILESCC[C@]12CC[C@](O)(COC)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)N4CCCCC4C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49NO3/c1-5-29-16-15-28(32,19-33-4)18-21(29)9-10-22-23-11-12-25(27(23,3)14-13-24(22)29)26(31)30-17-7-6-8-20(30)2/h20-25,32H,5-19H2,1-4H3/t20?,21-,22+,23+,24+,25-,27+,28-,29+/m1/s1
InChIKeyRKEWOBXSNNTQRY-BVKBVGEFSA-N
MW459.72 g/mol
LogP5.81
Rot. Bonds4

About [(3R,5R,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-methylpiperidin-1-yl)methanone

[(3R,5R,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-methylpiperidin-1-yl)methanone (PubChem CID 155226731) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is [(3R,5R,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-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,5R,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-methylpiperidin-1-yl)methanone
PubChem CID155226731
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name[(3R,5R,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-methylpiperidin-1-yl)methanone
SMILESCC[C@]12CC[C@](O)(COC)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)N4CCCCC4C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49NO3/c1-5-29-16-15-28(32,19-33-4)18-21(29)9-10-22-23-11-12-25(27(23,3)14-13-24(22)29)26(31)30-17-7-6-8-20(30)2/h20-25,32H,5-19H2,1-4H3/t20?,21-,22+,23+,24+,25-,27+,28-,29+/m1/s1
InChIKeyRKEWOBXSNNTQRY-BVKBVGEFSA-N
XLogP5.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,5R,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-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

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
(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
1-[(3R,5S,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-pyrrolidin-1-ylethanone
CID 101423979
(3R,5S,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868
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
[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 157102852
(5R,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 170228799
1-[(3R,5S,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]hexan-1-one
CID 101423977
1-[(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-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
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
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-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]ethanone
CID 156626717
2-bromo-1-[(3R,5S,8S,9S,10R,13S,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]ethanone
CID 144797541

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,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-methylpiperidin-1-yl)methanone?
The IUPAC name of [(3R,5R,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-methylpiperidin-1-yl)methanone (CID 155226731) is [(3R,5R,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-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3R,5R,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-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(3R,5R,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-methylpiperidin-1-yl)methanone is CC[C@]12CC[C@](O)(COC)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)N4CCCCC4C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(3R,5R,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-methylpiperidin-1-yl)methanone?
The InChIKey is RKEWOBXSNNTQRY-BVKBVGEFSA-N. The full InChI is InChI=1S/C29H49NO3/c1-5-29-16-15-28(32,19-33-4)18-21(29)9-10-22-23-11-12-25(27(23,3)14-13-24(22)29)26(31)30-17-7-6-8-20(30)2/h20-25,32H,5-19H2,1-4H3/t20?,21-,22+,23+,24+,25-,27+,28-,29+/m1/s1.
What are the key properties of [(3R,5R,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-methylpiperidin-1-yl)methanone?
[(3R,5R,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-methylpiperidin-1-yl)methanone has a molecular weight of 459.72 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,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-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 155226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).