(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone

C36H45BrN4O7 — CID 90662558

IUPAC(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone
SMILESC[C@@H]1C[C@@H](C)C2OC2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1
InChIInChI=1S/C36H45BrN4O7/c1-19-15-21(3)47-30(43)17-28(23-11-13-24(42)14-12-23)40-34(45)29(16-26-25-9-7-8-10-27(25)39-32(26)37)41(6)35(46)22(4)38-33(44)20(2)18-36(5)31(19)48-36/h7-14,19-22,28-29,31,39,42H,15-18H2,1-6H3,(H,38,44)(H,40,45)/t19-,20+,21-,22+,28-,29-,31?,36?/m1/s1
InChIKeyVMIIVZLUGYTWOR-YGQFCNLJSA-N
MW725.68 g/mol
LogP4.91
Rot. Bonds3

About (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone

(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone (PubChem CID 90662558) has the molecular formula C36H45BrN4O7 and a molecular weight of 725.68 g/mol. Its IUPAC name is (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone.

Molecular Properties

Compound Name(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone
PubChem CID90662558
Molecular FormulaC36H45BrN4O7
Molecular Weight725.68 g/mol
Exact Mass724.25
IUPAC Name(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone
SMILESC[C@@H]1C[C@@H](C)C2OC2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1
InChIInChI=1S/C36H45BrN4O7/c1-19-15-21(3)47-30(43)17-28(23-11-13-24(42)14-12-23)40-34(45)29(16-26-25-9-7-8-10-27(25)39-32(26)37)41(6)35(46)22(4)38-33(44)20(2)18-36(5)31(19)48-36/h7-14,19-22,28-29,31,39,42H,15-18H2,1-6H3,(H,38,44)(H,40,45)/t19-,20+,21-,22+,28-,29-,31?,36?/m1/s1
InChIKeyVMIIVZLUGYTWOR-YGQFCNLJSA-N
XLogP4.91
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.68
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone with MolForge

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Related Compounds

Jasplakinolide
CID 9831636
Chondramide C
CID 25058784
Jaspamide B
CID 10747466
Jasplakinolide Q
CID 46700819
Jasplakinolide R1
CID 52937780
(+)-Jasplakinolide V
CID 52937878
Pipestelide A
CID 57409351
Jaspamide D
CID 23584683
Jaspamide E
CID 23584823
Jaspamide j
CID 25017462
Jaspamide L
CID 25017463
Jaspamide M
CID 25180964

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone?
The IUPAC name of (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone (CID 90662558) is (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone.
What is the SMILES notation for (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone?
The canonical SMILES for (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone is C[C@@H]1C[C@@H](C)C2OC2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1.
What is the InChIKey of (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone?
The InChIKey is VMIIVZLUGYTWOR-YGQFCNLJSA-N. The full InChI is InChI=1S/C36H45BrN4O7/c1-19-15-21(3)47-30(43)17-28(23-11-13-24(42)14-12-23)40-34(45)29(16-26-25-9-7-8-10-27(25)39-32(26)37)41(6)35(46)22(4)38-33(44)20(2)18-36(5)31(19)48-36/h7-14,19-22,28-29,31,39,42H,15-18H2,1-6H3,(H,38,44)(H,40,45)/t19-,20+,21-,22+,28-,29-,31?,36?/m1/s1.
What are the key properties of (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone?
(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone has a molecular weight of 725.68 g/mol, XLogP of 4.91, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone is sourced from PubChem (CID 90662558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).