3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid

3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid (PubChem CID 161343073) has the molecular formula C71H86N10O13S and a molecular weight of 1319.59 g/mol. Its IUPAC name is 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name	3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid
PubChem CID	161343073
Molecular Formula	C71H86N10O13S
Molecular Weight	1319.59 g/mol
Exact Mass	1318.61
IUPAC Name	3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid
SMILES	CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(C)=O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1
InChI	InChI=1S/C71H86N10O13S/c1-6-61(85)78(35-31-72-60(84)19-9-15-52-43-80(75-73-52)32-11-21-64(89)93-59-28-26-51-42-57-67-49(29-34-77(57)5)14-8-18-55(67)69(51)70(59)92-47(4)83)36-37-79(38-40-95-39-30-63(87)88)62(86)20-10-16-53-44-81(76-74-53)33-12-22-65(90)94-71-58(91-46(3)82)27-25-50-41-56-45(2)23-24-48-13-7-17-54(66(48)56)68(50)71/h7-8,13-14,17-18,25-28,43-45,56-57H,6,9-12,15-16,19-24,29-42H2,1-5H3,(H,72,84)(H,87,88)/t45?,56-,57+/m0/s1
InChIKey	GUOKWAOYFDWKQD-WIQUSRNPSA-N
XLogP	8.87
TPSA	276.88 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	33
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.59
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?

The IUPAC name of 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid (CID 161343073) is 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?

The canonical SMILES for 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid is CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(C)=O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.

What is the InChIKey of 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?

The InChIKey is GUOKWAOYFDWKQD-WIQUSRNPSA-N. The full InChI is InChI=1S/C71H86N10O13S/c1-6-61(85)78(35-31-72-60(84)19-9-15-52-43-80(75-73-52)32-11-21-64(89)93-59-28-26-51-42-57-67-49(29-34-77(57)5)14-8-18-55(67)69(51)70(59)92-47(4)83)36-37-79(38-40-95-39-30-63(87)88)62(86)20-10-16-53-44-81(76-74-53)33-12-22-65(90)94-71-58(91-46(3)82)27-25-50-41-56-45(2)23-24-48-13-7-17-54(66(48)56)68(50)71/h7-8,13-14,17-18,25-28,43-45,56-57H,6,9-12,15-16,19-24,29-42H2,1-5H3,(H,72,84)(H,87,88)/t45?,56-,57+/m0/s1.

What are the key properties of 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?

Where does this data come from?

All data for 3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 161343073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).