(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C32H51NO2 — CID 146659397

IUPAC(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)N[C@H](C)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C32H51NO2/c1-6-35-21-32(34)19-18-30(4)25(20-32)12-13-26-28-15-14-27(31(28,5)17-16-29(26)30)23(3)33-22(2)24-10-8-7-9-11-24/h7-11,22-23,25-29,33-34H,6,12-21H2,1-5H3/t22-,23-,25-,26+,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyIYGAVAYPLHRMLN-VKLCESQFSA-N
MW481.77 g/mol
LogP7.15
Rot. Bonds7

About (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 146659397) has the molecular formula C32H51NO2 and a molecular weight of 481.77 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID146659397
Molecular FormulaC32H51NO2
Molecular Weight481.77 g/mol
Exact Mass481.39
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)N[C@H](C)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C32H51NO2/c1-6-35-21-32(34)19-18-30(4)25(20-32)12-13-26-28-15-14-27(31(28,5)17-16-29(26)30)23(3)33-22(2)24-10-8-7-9-11-24/h7-11,22-23,25-29,33-34H,6,12-21H2,1-5H3/t22-,23-,25-,26+,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyIYGAVAYPLHRMLN-VKLCESQFSA-N
XLogP7.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-(1-hydroxy-1-pyridin-3-ylpropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 175288772
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158921595
[(2S,3S)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(2-methylcyclopropyl)butan-2-yl] benzoate
CID 134455220
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-17-(1-hydrazinylethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659392
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642816
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 146659397) is (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCOC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)N[C@H](C)c4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IYGAVAYPLHRMLN-VKLCESQFSA-N. The full InChI is InChI=1S/C32H51NO2/c1-6-35-21-32(34)19-18-30(4)25(20-32)12-13-26-28-15-14-27(31(28,5)17-16-29(26)30)23(3)33-22(2)24-10-8-7-9-11-24/h7-11,22-23,25-29,33-34H,6,12-21H2,1-5H3/t22-,23-,25-,26+,27-,28+,29+,30+,31-,32-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 481.77 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).