8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol

C58H87N8O10PS — CID 169146708

IUPAC8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
SMILESCC.CCCC=O.CN1Cc2ccccc2/C(N(N)CCCCCCCCCCN(N)/C=C(\N)COc2c(O)ccc3c(=O)cc(-c4ccccc4)oc23)=C(/N)c2ccccc21.CO.O=CNCCCCCCOP(O)(O)=S
InChIInChI=1S/C44H53N7O4.C7H16NO4PS.C4H8O.C2H6.CH4O/c1-49-28-32-19-11-12-20-34(32)42(41(46)35-21-13-14-22-37(35)49)51(48)26-16-7-5-3-2-4-6-15-25-50(47)29-33(45)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31;9-7-8-5-3-1-2-4-6-12-13(10,11)14;1-2-3-4-5;2*1-2/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30,45-48H2,1H3;7H,1-6H2,(H,8,9)(H2,10,11,14);4H,2-3H2,1H3;1-2H3;2H,1H3/b33-29-,42-41-;;;;
InChIKeyXBWDUSYRSLYBIJ-HXGBRJLGSA-N
MW1119.42 g/mol
LogP9.39
Rot. Bonds28

About 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol

8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol (PubChem CID 169146708) has the molecular formula C58H87N8O10PS and a molecular weight of 1119.42 g/mol. Its IUPAC name is 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol.

Molecular Properties

Compound Name8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
PubChem CID169146708
Molecular FormulaC58H87N8O10PS
Molecular Weight1119.42 g/mol
Exact Mass1118.60
IUPAC Name8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
SMILESCC.CCCC=O.CN1Cc2ccccc2/C(N(N)CCCCCCCCCCN(N)/C=C(\N)COc2c(O)ccc3c(=O)cc(-c4ccccc4)oc23)=C(/N)c2ccccc21.CO.O=CNCCCCCCOP(O)(O)=S
InChIInChI=1S/C44H53N7O4.C7H16NO4PS.C4H8O.C2H6.CH4O/c1-49-28-32-19-11-12-20-34(32)42(41(46)35-21-13-14-22-37(35)49)51(48)26-16-7-5-3-2-4-6-15-25-50(47)29-33(45)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31;9-7-8-5-3-1-2-4-6-12-13(10,11)14;1-2-3-4-5;2*1-2/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30,45-48H2,1H3;7H,1-6H2,(H,8,9)(H2,10,11,14);4H,2-3H2,1H3;1-2H3;2H,1H3/b33-29-,42-41-;;;;
InChIKeyXBWDUSYRSLYBIJ-HXGBRJLGSA-N
XLogP9.39
TPSA289.56 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.42
LogP ≤ 59.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?
The IUPAC name of 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol (CID 169146708) is 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol.
What is the SMILES notation for 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?
The canonical SMILES for 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol is CC.CCCC=O.CN1Cc2ccccc2/C(N(N)CCCCCCCCCCN(N)/C=C(\N)COc2c(O)ccc3c(=O)cc(-c4ccccc4)oc23)=C(/N)c2ccccc21.CO.O=CNCCCCCCOP(O)(O)=S.
What is the InChIKey of 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?
The InChIKey is XBWDUSYRSLYBIJ-HXGBRJLGSA-N. The full InChI is InChI=1S/C44H53N7O4.C7H16NO4PS.C4H8O.C2H6.CH4O/c1-49-28-32-19-11-12-20-34(32)42(41(46)35-21-13-14-22-37(35)49)51(48)26-16-7-5-3-2-4-6-15-25-50(47)29-33(45)30-54-44-38(52)24-23-36-39(53)27-40(55-43(36)44)31-17-9-8-10-18-31;9-7-8-5-3-1-2-4-6-12-13(10,11)14;1-2-3-4-5;2*1-2/h8-14,17-24,27,29,52H,2-7,15-16,25-26,28,30,45-48H2,1H3;7H,1-6H2,(H,8,9)(H2,10,11,14);4H,2-3H2,1H3;1-2H3;2H,1H3/b33-29-,42-41-;;;;.
What are the key properties of 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol?
8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol has a molecular weight of 1119.42 g/mol, XLogP of 9.39, 28 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol is sourced from PubChem (CID 169146708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).