(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C49H65N7O8 — CID 11542476

IUPAC(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C49H65N7O8/c1-8-32(4)43-45(60)51-37(26-31(2)3)46(61)55(7)41(29-34-18-13-10-14-19-34)49(64)56-25-15-20-39(56)48(63)53(5)30-42(58)50-38(27-33-16-11-9-12-17-33)47(62)54(6)40(44(59)52-43)28-35-21-23-36(57)24-22-35/h9-14,16-19,21-24,31-32,37-41,43,57H,8,15,20,25-30H2,1-7H3,(H,50,58)(H,51,60)(H,52,59)/t32-,37-,38-,39-,40-,41+,43-/m0/s1
InChIKeyZXPWAGZHBVVLJM-PPLXTMPISA-N
MW880.10 g/mol
LogP3.08
Rot. Bonds10

About (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 11542476) has the molecular formula C49H65N7O8 and a molecular weight of 880.10 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID11542476
Molecular FormulaC49H65N7O8
Molecular Weight880.10 g/mol
Exact Mass879.49
IUPAC Name(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C49H65N7O8/c1-8-32(4)43-45(60)51-37(26-31(2)3)46(61)55(7)41(29-34-18-13-10-14-19-34)49(64)56-25-15-20-39(56)48(63)53(5)30-42(58)50-38(27-33-16-11-9-12-17-33)47(62)54(6)40(44(59)52-43)28-35-21-23-36(57)24-22-35/h9-14,16-19,21-24,31-32,37-41,43,57H,8,15,20,25-30H2,1-7H3,(H,50,58)(H,51,60)(H,52,59)/t32-,37-,38-,39-,40-,41+,43-/m0/s1
InChIKeyZXPWAGZHBVVLJM-PPLXTMPISA-N
XLogP3.08
TPSA188.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.10
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 11542476) is (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is ZXPWAGZHBVVLJM-PPLXTMPISA-N. The full InChI is InChI=1S/C49H65N7O8/c1-8-32(4)43-45(60)51-37(26-31(2)3)46(61)55(7)41(29-34-18-13-10-14-19-34)49(64)56-25-15-20-39(56)48(63)53(5)30-42(58)50-38(27-33-16-11-9-12-17-33)47(62)54(6)40(44(59)52-43)28-35-21-23-36(57)24-22-35/h9-14,16-19,21-24,31-32,37-41,43,57H,8,15,20,25-30H2,1-7H3,(H,50,58)(H,51,60)(H,52,59)/t32-,37-,38-,39-,40-,41+,43-/m0/s1.
What are the key properties of (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 880.10 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,21S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 11542476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).