ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate

C24H35NO5S — CID 58636533

IUPACethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
SMILESCCOC(=O)C[C@H]1CCC2C3CCc4cc(OS(N)(=O)=O)c(CC)cc4C3CC[C@@]21C
InChIInChI=1S/C24H35NO5S/c1-4-15-12-20-16(13-22(15)30-31(25,27)28)6-8-19-18(20)10-11-24(3)17(7-9-21(19)24)14-23(26)29-5-2/h12-13,17-19,21H,4-11,14H2,1-3H3,(H2,25,27,28)/t17-,18?,19?,21?,24-/m1/s1
InChIKeyJNDBZEZGHWLWCM-FMKDPPQASA-N
MW449.61 g/mol
LogP4.26
Rot. Bonds6

About ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate

ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate (PubChem CID 58636533) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
PubChem CID58636533
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Nameethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
SMILESCCOC(=O)C[C@H]1CCC2C3CCc4cc(OS(N)(=O)=O)c(CC)cc4C3CC[C@@]21C
InChIInChI=1S/C24H35NO5S/c1-4-15-12-20-16(13-22(15)30-31(25,27)28)6-8-19-18(20)10-11-24(3)17(7-9-21(19)24)14-23(26)29-5-2/h12-13,17-19,21H,4-11,14H2,1-3H3,(H2,25,27,28)/t17-,18?,19?,21?,24-/m1/s1
InChIKeyJNDBZEZGHWLWCM-FMKDPPQASA-N
XLogP4.26
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate with MolForge

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Related Compounds

[(13S,17S)-2-ethyl-13-methyl-17-(nitromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 71167187
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25172193
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25171974
[(13S,17R)-17-(dicyanomethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 88977415
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46197020
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 46196910
[(9S,13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 89367583
[(13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 23646377
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
CID 58972051
[(13S,17S)-17-hydroxy-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 10135454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate?
The IUPAC name of ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate (CID 58636533) is ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate.
What is the SMILES notation for ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate?
The canonical SMILES for ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate is CCOC(=O)C[C@H]1CCC2C3CCc4cc(OS(N)(=O)=O)c(CC)cc4C3CC[C@@]21C.
What is the InChIKey of ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate?
The InChIKey is JNDBZEZGHWLWCM-FMKDPPQASA-N. The full InChI is InChI=1S/C24H35NO5S/c1-4-15-12-20-16(13-22(15)30-31(25,27)28)6-8-19-18(20)10-11-24(3)17(7-9-21(19)24)14-23(26)29-5-2/h12-13,17-19,21H,4-11,14H2,1-3H3,(H2,25,27,28)/t17-,18?,19?,21?,24-/m1/s1.
What are the key properties of ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate?
ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate has a molecular weight of 449.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate is sourced from PubChem (CID 58636533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).