ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene

C52H79BrN2O6 — CID 145495238

IUPACethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
SMILESC=CC.CC.COC(=O)c1cc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)ccc1OCCCBr.NC=O
InChIInChI=1S/C46H64BrNO5.C3H6.C2H6.CH3NO/c1-43(2)38-18-21-44(3)35-17-24-46(20-7-11-36(46)33(35)13-15-39(44)45(38,4)22-19-40(43)49)23-16-30-9-6-10-32(27-30)41(50)48-29-31-12-14-37(53-26-8-25-47)34(28-31)42(51)52-5;1-3-2;1-2;2-1-3/h6,9-10,12,14,27-28,33,35-36,38-40,49H,7-8,11,13,15-26,29H2,1-5H3,(H,48,50);3H,1H2,2H3;1-2H3;1H,(H2,2,3)
InChIKeyBQFTUCMUZCYQNR-UHFFFAOYSA-N
MW908.12 g/mol
LogP11.65
Rot. Bonds11

About ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene

ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene (PubChem CID 145495238) has the molecular formula C52H79BrN2O6 and a molecular weight of 908.12 g/mol. Its IUPAC name is ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene.

Molecular Properties

Compound Nameethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
PubChem CID145495238
Molecular FormulaC52H79BrN2O6
Molecular Weight908.12 g/mol
Exact Mass906.51
IUPAC Nameethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
SMILESC=CC.CC.COC(=O)c1cc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)ccc1OCCCBr.NC=O
InChIInChI=1S/C46H64BrNO5.C3H6.C2H6.CH3NO/c1-43(2)38-18-21-44(3)35-17-24-46(20-7-11-36(46)33(35)13-15-39(44)45(38,4)22-19-40(43)49)23-16-30-9-6-10-32(27-30)41(50)48-29-31-12-14-37(53-26-8-25-47)34(28-31)42(51)52-5;1-3-2;1-2;2-1-3/h6,9-10,12,14,27-28,33,35-36,38-40,49H,7-8,11,13,15-26,29H2,1-5H3,(H,48,50);3H,1H2,2H3;1-2H3;1H,(H2,2,3)
InChIKeyBQFTUCMUZCYQNR-UHFFFAOYSA-N
XLogP11.65
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.12
LogP ≤ 511.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene?
The IUPAC name of ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene (CID 145495238) is ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene.
What is the SMILES notation for ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene?
The canonical SMILES for ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene is C=CC.CC.COC(=O)c1cc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)ccc1OCCCBr.NC=O.
What is the InChIKey of ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene?
The InChIKey is BQFTUCMUZCYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64BrNO5.C3H6.C2H6.CH3NO/c1-43(2)38-18-21-44(3)35-17-24-46(20-7-11-36(46)33(35)13-15-39(44)45(38,4)22-19-40(43)49)23-16-30-9-6-10-32(27-30)41(50)48-29-31-12-14-37(53-26-8-25-47)34(28-31)42(51)52-5;1-3-2;1-2;2-1-3/h6,9-10,12,14,27-28,33,35-36,38-40,49H,7-8,11,13,15-26,29H2,1-5H3,(H,48,50);3H,1H2,2H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene?
ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene has a molecular weight of 908.12 g/mol, XLogP of 11.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene is sourced from PubChem (CID 145495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).