ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene

C47H73N7O3 — CID 145495076

IUPACethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene
SMILESC=CC.CC.NC=O.[H]/N=C(\N=N\N)c1ccc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)nc1
InChIInChI=1S/C41H58N6O2.C3H6.C2H6.CH3NO/c1-38(2)33-16-19-39(3)31-15-22-41(18-6-9-32(41)30(31)12-13-34(39)40(33,4)20-17-35(38)48)21-14-26-7-5-8-27(23-26)37(49)45-25-29-11-10-28(24-44-29)36(42)46-47-43;1-3-2;1-2;2-1-3/h5,7-8,10-11,23-24,30-35,48H,6,9,12-22,25H2,1-4H3,(H,45,49)(H3,42,43,46);3H,1H2,2H3;1-2H3;1H,(H2,2,3)
InChIKeyFSTJYPIAVSVICD-UHFFFAOYSA-N
MW784.15 g/mol
LogP9.74
Rot. Bonds7

About ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene

ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene (PubChem CID 145495076) has the molecular formula C47H73N7O3 and a molecular weight of 784.15 g/mol. Its IUPAC name is ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene.

Molecular Properties

Compound Nameethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene
PubChem CID145495076
Molecular FormulaC47H73N7O3
Molecular Weight784.15 g/mol
Exact Mass783.58
IUPAC Nameethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene
SMILESC=CC.CC.NC=O.[H]/N=C(\N=N\N)c1ccc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)nc1
InChIInChI=1S/C41H58N6O2.C3H6.C2H6.CH3NO/c1-38(2)33-16-19-39(3)31-15-22-41(18-6-9-32(41)30(31)12-13-34(39)40(33,4)20-17-35(38)48)21-14-26-7-5-8-27(23-26)37(49)45-25-29-11-10-28(24-44-29)36(42)46-47-43;1-3-2;1-2;2-1-3/h5,7-8,10-11,23-24,30-35,48H,6,9,12-22,25H2,1-4H3,(H,45,49)(H3,42,43,46);3H,1H2,2H3;1-2H3;1H,(H2,2,3)
InChIKeyFSTJYPIAVSVICD-UHFFFAOYSA-N
XLogP9.74
TPSA179.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.15
LogP ≤ 59.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene?
The IUPAC name of ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene (CID 145495076) is ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene.
What is the SMILES notation for ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene?
The canonical SMILES for ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene is C=CC.CC.NC=O.[H]/N=C(\N=N\N)c1ccc(CNC(=O)c2cccc(CCC34CCCC3C3CCC5C(C)(CCC6C(C)(C)C(O)CCC65C)C3CC4)c2)nc1.
What is the InChIKey of ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene?
The InChIKey is FSTJYPIAVSVICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O2.C3H6.C2H6.CH3NO/c1-38(2)33-16-19-39(3)31-15-22-41(18-6-9-32(41)30(31)12-13-34(39)40(33,4)20-17-35(38)48)21-14-26-7-5-8-27(23-26)37(49)45-25-29-11-10-28(24-44-29)36(42)46-47-43;1-3-2;1-2;2-1-3/h5,7-8,10-11,23-24,30-35,48H,6,9,12-22,25H2,1-4H3,(H,45,49)(H3,42,43,46);3H,1H2,2H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene?
ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene has a molecular weight of 784.15 g/mol, XLogP of 9.74, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-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]benzamide;prop-1-ene is sourced from PubChem (CID 145495076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).