5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

C98H116N2O4S2 — CID 177406959

IUPAC5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCC(CCCCC)N1C(=O)c2c(CCC(C)(C)C)cc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc9c%10cc(CCC(C)(C)C)c%11c%12c(c(CCC(C)(C)C)cc(c%13cccc8c%139)c%12%10)C(=O)N(C(CCCCC)CCCCC)C%11=O)s7)s6)ccc(c6cc(CCC(C)(C)C)c(c2c36)C1=O)c54
InChIInChI=1S/C98H116N2O4S2/c1-17-21-25-31-63(32-26-22-18-2)99-91(101)81-59(47-51-95(5,6)7)55-73-69-37-29-35-67-65(39-41-71(85(67)69)75-57-61(49-53-97(11,12)13)83(93(99)103)89(81)87(73)75)77-43-45-79(105-77)80-46-44-78(106-80)66-40-42-72-76-58-62(50-54-98(14,15)16)84-90-82(92(102)100(94(84)104)64(33-27-23-19-3)34-28-24-20-4)60(48-52-96(8,9)10)56-74(88(76)90)70-38-30-36-68(66)86(70)72/h29-30,35-46,55-58,63-64H,17-28,31-34,47-54H2,1-16H3
InChIKeyFKQDYYBKURVBGG-UHFFFAOYSA-N
MW1450.15 g/mol
LogP29.08
Rot. Bonds29

About 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 177406959) has the molecular formula C98H116N2O4S2 and a molecular weight of 1450.15 g/mol. Its IUPAC name is 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
PubChem CID177406959
Molecular FormulaC98H116N2O4S2
Molecular Weight1450.15 g/mol
Exact Mass1448.84
IUPAC Name5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCC(CCCCC)N1C(=O)c2c(CCC(C)(C)C)cc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc9c%10cc(CCC(C)(C)C)c%11c%12c(c(CCC(C)(C)C)cc(c%13cccc8c%139)c%12%10)C(=O)N(C(CCCCC)CCCCC)C%11=O)s7)s6)ccc(c6cc(CCC(C)(C)C)c(c2c36)C1=O)c54
InChIInChI=1S/C98H116N2O4S2/c1-17-21-25-31-63(32-26-22-18-2)99-91(101)81-59(47-51-95(5,6)7)55-73-69-37-29-35-67-65(39-41-71(85(67)69)75-57-61(49-53-97(11,12)13)83(93(99)103)89(81)87(73)75)77-43-45-79(105-77)80-46-44-78(106-80)66-40-42-72-76-58-62(50-54-98(14,15)16)84-90-82(92(102)100(94(84)104)64(33-27-23-19-3)34-28-24-20-4)60(48-52-96(8,9)10)56-74(88(76)90)70-38-30-36-68(66)86(70)72/h29-30,35-46,55-58,63-64H,17-28,31-34,47-54H2,1-16H3
InChIKeyFKQDYYBKURVBGG-UHFFFAOYSA-N
XLogP29.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.15
LogP ≤ 529.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 177406959) is 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is CCCCCC(CCCCC)N1C(=O)c2c(CCC(C)(C)C)cc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc9c%10cc(CCC(C)(C)C)c%11c%12c(c(CCC(C)(C)C)cc(c%13cccc8c%139)c%12%10)C(=O)N(C(CCCCC)CCCCC)C%11=O)s7)s6)ccc(c6cc(CCC(C)(C)C)c(c2c36)C1=O)c54.
What is the InChIKey of 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is FKQDYYBKURVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H116N2O4S2/c1-17-21-25-31-63(32-26-22-18-2)99-91(101)81-59(47-51-95(5,6)7)55-73-69-37-29-35-67-65(39-41-71(85(67)69)75-57-61(49-53-97(11,12)13)83(93(99)103)89(81)87(73)75)77-43-45-79(105-77)80-46-44-78(106-80)66-40-42-72-76-58-62(50-54-98(14,15)16)84-90-82(92(102)100(94(84)104)64(33-27-23-19-3)34-28-24-20-4)60(48-52-96(8,9)10)56-74(88(76)90)70-38-30-36-68(66)86(70)72/h29-30,35-46,55-58,63-64H,17-28,31-34,47-54H2,1-16H3.
What are the key properties of 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 1450.15 g/mol, XLogP of 29.08, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[13,19-bis(3,3-dimethylbutyl)-15,17-dioxo-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]thiophen-2-yl]thiophen-2-yl]-13,19-bis(3,3-dimethylbutyl)-16-undecan-6-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 177406959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).