(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

C24H43NO3 — CID 17386577

IUPAC(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
SMILESC[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)CN(CCO)CCO
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/t18?,19?,20?,21?,22-,23-,24+/m0/s1
InChIKeyKGRGAVSLNLMKNR-AAXGIWPHSA-N
MW393.61 g/mol
LogP3.44
Rot. Bonds6

About (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

(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 (PubChem CID 17386577) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID17386577
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name(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
SMILESC[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)CN(CCO)CCO
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/t18?,19?,20?,21?,22-,23-,24+/m0/s1
InChIKeyKGRGAVSLNLMKNR-AAXGIWPHSA-N
XLogP3.44
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
[(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)CN(CCO)CCO.
What is the InChIKey of (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?
The InChIKey is KGRGAVSLNLMKNR-AAXGIWPHSA-N. 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/t18?,19?,20?,21?,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 17386577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).