[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium

C24H44NO3+ — CID 11905616

IUPAC[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium
SMILESC[C@@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C[NH+](CCO)CCO)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H43NO3/c1-22-10-4-3-5-18(22)6-7-19-20(22)8-11-23(2)21(19)9-12-24(23,28)17-25(13-15-26)14-16-27/h18-21,26-28H,3-17H2,1-2H3/p+1/t18-,19+,20-,21+,22+,23+,24-/m0/s1
InChIKeyKGRGAVSLNLMKNR-WAWLIOBHSA-O
MW394.62 g/mol
LogP2.02
Rot. Bonds6

About [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium

[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium (PubChem CID 11905616) has the molecular formula C24H44NO3+ and a molecular weight of 394.62 g/mol. Its IUPAC name is [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium
PubChem CID11905616
Molecular FormulaC24H44NO3+
Molecular Weight394.62 g/mol
Exact Mass394.33
IUPAC Name[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium
SMILESC[C@@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C[NH+](CCO)CCO)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C24H43NO3/c1-22-10-4-3-5-18(22)6-7-19-20(22)8-11-23(2)21(19)9-12-24(23,28)17-25(13-15-26)14-16-27/h18-21,26-28H,3-17H2,1-2H3/p+1/t18-,19+,20-,21+,22+,23+,24-/m0/s1
InChIKeyKGRGAVSLNLMKNR-WAWLIOBHSA-O
XLogP2.02
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(5R,8R,9R,10S,13S,14S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897848
(5S,8R,9S,10S,13R,14R,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11891525
(10S,13S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386577
(5S,8R,9S,10S,13R,14R,17R)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11905619
(10S,13S,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386576
(5R,8R,9R,10S,13S,14R,17S)-17-(aziridin-1-ylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897924
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(10S,13S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride
CID 52993184
(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 70070599
17-(2-aminoethylsulfanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3625882

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium?
The IUPAC name of [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium (CID 11905616) is [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium is C[C@@]12CCCC[C@H]1CC[C@H]1[C@H]3CC[C@](O)(C[NH+](CCO)CCO)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium?
The InChIKey is KGRGAVSLNLMKNR-WAWLIOBHSA-O. The full InChI is InChI=1S/C24H43NO3/c1-22-10-4-3-5-18(22)6-7-19-20(22)8-11-23(2)21(19)9-12-24(23,28)17-25(13-15-26)14-16-27/h18-21,26-28H,3-17H2,1-2H3/p+1/t18-,19+,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium?
[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium has a molecular weight of 394.62 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 11905616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).