2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

C24H39NO5 — CID 138510228

IUPAC2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCN(CCO)CC(O)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C24H39NO5/c1-23-7-6-16-14(10-19(27)18-11-20(28)21(29)12-24(16,18)2)15(23)4-5-17(23)22(30)13-25(3)8-9-26/h10,15-18,20-22,26,28-30H,4-9,11-13H2,1-3H3
InChIKeyASPYRKUOZZGAAF-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.36
Rot. Bonds5

About 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 138510228) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID138510228
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCN(CCO)CC(O)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C24H39NO5/c1-23-7-6-16-14(10-19(27)18-11-20(28)21(29)12-24(16,18)2)15(23)4-5-17(23)22(30)13-25(3)8-9-26/h10,15-18,20-22,26,28-30H,4-9,11-13H2,1-3H3
InChIKeyASPYRKUOZZGAAF-UHFFFAOYSA-N
XLogP1.36
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 138510228) is 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is CN(CCO)CC(O)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C.
What is the InChIKey of 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is ASPYRKUOZZGAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-23-7-6-16-14(10-19(27)18-11-20(28)21(29)12-24(16,18)2)15(23)4-5-17(23)22(30)13-25(3)8-9-26/h10,15-18,20-22,26,28-30H,4-9,11-13H2,1-3H3.
What are the key properties of 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 421.58 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-17-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138510228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).