2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C24H39NO5 — CID 123610596

IUPAC2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOCCNC(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C24H39NO5/c1-14(25-9-10-30-4)15-6-8-24(29)17-11-19(26)18-12-20(27)21(28)13-22(18,2)16(17)5-7-23(15,24)3/h11,14-16,18,20-21,25,27-29H,5-10,12-13H2,1-4H3
InChIKeyIFYDTYZNOVCQIU-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.82
Rot. Bonds5

About 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 123610596) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID123610596
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOCCNC(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C24H39NO5/c1-14(25-9-10-30-4)15-6-8-24(29)17-11-19(26)18-12-20(27)21(28)13-22(18,2)16(17)5-7-23(15,24)3/h11,14-16,18,20-21,25,27-29H,5-10,12-13H2,1-4H3
InChIKeyIFYDTYZNOVCQIU-UHFFFAOYSA-N
XLogP1.82
TPSA99.02 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 ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 123610596) is 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COCCNC(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is IFYDTYZNOVCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-14(25-9-10-30-4)15-6-8-24(29)17-11-19(26)18-12-20(27)21(28)13-22(18,2)16(17)5-7-23(15,24)3/h11,14-16,18,20-21,25,27-29H,5-10,12-13H2,1-4H3.
What are the key properties of 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 421.58 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 123610596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).