(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H43NO2 — CID 146659887

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](N)CC)CC[C@@H]32)C1
InChIInChI=1S/C24H43NO2/c1-4-22(25)21-9-8-20-19-7-6-16-14-24(26,15-27-5-2)13-11-17(16)18(19)10-12-23(20,21)3/h16-22,26H,4-15,25H2,1-3H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeyLMKJETUHALNVQA-CDZPCJOOSA-N
MW377.61 g/mol
LogP4.76
Rot. Bonds5

About (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146659887) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146659887
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](N)CC)CC[C@@H]32)C1
InChIInChI=1S/C24H43NO2/c1-4-22(25)21-9-8-20-19-7-6-16-14-24(26,15-27-5-2)13-11-17(16)18(19)10-12-23(20,21)3/h16-22,26H,4-15,25H2,1-3H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeyLMKJETUHALNVQA-CDZPCJOOSA-N
XLogP4.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(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,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-[(2R)-1-(triazol-1-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146660069
2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 169292564
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
2-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 146628620
2-[2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 146628623
2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 169292588
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1-oxo-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 159520338
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146659887) is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](N)CC)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LMKJETUHALNVQA-CDZPCJOOSA-N. The full InChI is InChI=1S/C24H43NO2/c1-4-22(25)21-9-8-20-19-7-6-16-14-24(26,15-27-5-2)13-11-17(16)18(19)10-12-23(20,21)3/h16-22,26H,4-15,25H2,1-3H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 377.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).