ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate

C28H44N2O6 — CID 155751323

IUPACethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)CCC2(C)C3CCC4(C)C(CCC4(O)/C(=N/[H])C(=O)OCC)C3CC[C@]2(C)C1
InChIInChI=1S/C28H44N2O6/c1-6-35-22(31)20(29)27(33)15-14-25(4)18-9-12-26(5)19(17(18)8-11-24(25,3)16-27)10-13-28(26,34)21(30)23(32)36-7-2/h17-19,29-30,33-34H,6-16H2,1-5H3/b29-20+,30-21+/t17?,18?,19?,24-,25?,26?,27?,28?/m1/s1
InChIKeyKFTMRGRGKUPDLB-FRROOCFWSA-N
MW504.67 g/mol
LogP4.05
Rot. Bonds6

About ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate

ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate (PubChem CID 155751323) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate
PubChem CID155751323
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Nameethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OCC)C1(O)CCC2(C)C3CCC4(C)C(CCC4(O)/C(=N/[H])C(=O)OCC)C3CC[C@]2(C)C1
InChIInChI=1S/C28H44N2O6/c1-6-35-22(31)20(29)27(33)15-14-25(4)18-9-12-26(5)19(17(18)8-11-24(25,3)16-27)10-13-28(26,34)21(30)23(32)36-7-2/h17-19,29-30,33-34H,6-16H2,1-5H3/b29-20+,30-21+/t17?,18?,19?,24-,25?,26?,27?,28?/m1/s1
InChIKeyKFTMRGRGKUPDLB-FRROOCFWSA-N
XLogP4.05
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate?
The IUPAC name of ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate (CID 155751323) is ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate.
What is the SMILES notation for ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate?
The canonical SMILES for ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate is [H]/N=C(\C(=O)OCC)C1(O)CCC2(C)C3CCC4(C)C(CCC4(O)/C(=N/[H])C(=O)OCC)C3CC[C@]2(C)C1.
What is the InChIKey of ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate?
The InChIKey is KFTMRGRGKUPDLB-FRROOCFWSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-6-35-22(31)20(29)27(33)15-14-25(4)18-9-12-26(5)19(17(18)8-11-24(25,3)16-27)10-13-28(26,34)21(30)23(32)36-7-2/h17-19,29-30,33-34H,6-16H2,1-5H3/b29-20+,30-21+/t17?,18?,19?,24-,25?,26?,27?,28?/m1/s1.
What are the key properties of ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate?
ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate has a molecular weight of 504.67 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R)-17-(2-ethoxy-2-oxoethanimidoyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-iminoacetate is sourced from PubChem (CID 155751323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).