(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol

C21H37NO3 — CID 54474994

IUPAC(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol
SMILESC[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H37NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)17(16)11-18(25)20(15,21)3/h12-18,23-25H,4-11,22H2,1-3H3/t12-,13+,14-,15+,16+,17-,18+,19-,20-,21-/m0/s1
InChIKeyXKYAYGYJPZEUJX-ZVHMVJGFSA-N
MW351.53 g/mol
LogP2.44
Rot. Bonds1

About (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol

(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol (PubChem CID 54474994) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol
PubChem CID54474994
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol
SMILESC[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C21H37NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)17(16)11-18(25)20(15,21)3/h12-18,23-25H,4-11,22H2,1-3H3/t12-,13+,14-,15+,16+,17-,18+,19-,20-,21-/m0/s1
InChIKeyXKYAYGYJPZEUJX-ZVHMVJGFSA-N
XLogP2.44
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 67872392
(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70520932
(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
CID 162842403
(3S,5S,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
CID 162842401
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 124914833
(3S,8R,9S,10S,13S,14S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70519923

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol?
The IUPAC name of (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol (CID 54474994) is (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol is C[C@H](O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is XKYAYGYJPZEUJX-ZVHMVJGFSA-N. The full InChI is InChI=1S/C21H37NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)17(16)11-18(25)20(15,21)3/h12-18,23-25H,4-11,22H2,1-3H3/t12-,13+,14-,15+,16+,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol?
(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol has a molecular weight of 351.53 g/mol, XLogP of 2.44, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol is sourced from PubChem (CID 54474994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).