(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

C45H69N7O8 — CID 10605528

IUPAC(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILESCC(C)CCCCCC1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C45H69N7O8/c1-26(2)15-10-9-11-16-32-24-39(53)47-29(7)40(54)48-30(8)41(55)50-36(22-28(5)6)44(58)52-20-14-19-38(52)43(57)49-35(21-27(3)4)42(56)51-37(45(59)60-32)23-31-25-46-34-18-13-12-17-33(31)34/h12-13,17-18,25-30,32,35-38,46H,9-11,14-16,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,55)(H,51,56)/t29-,30-,32?,35?,36?,37+,38+/m1/s1
InChIKeyNNBDGOASYKFATB-JJVHZCDQSA-N
MW836.09 g/mol
LogP4.18
Rot. Bonds12

About (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (PubChem CID 10605528) has the molecular formula C45H69N7O8 and a molecular weight of 836.09 g/mol. Its IUPAC name is (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

Molecular Properties

Compound Name(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
PubChem CID10605528
Molecular FormulaC45H69N7O8
Molecular Weight836.09 g/mol
Exact Mass835.52
IUPAC Name(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILESCC(C)CCCCCC1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C45H69N7O8/c1-26(2)15-10-9-11-16-32-24-39(53)47-29(7)40(54)48-30(8)41(55)50-36(22-28(5)6)44(58)52-20-14-19-38(52)43(57)49-35(21-27(3)4)42(56)51-37(45(59)60-32)23-31-25-46-34-18-13-12-17-33(31)34/h12-13,17-18,25-30,32,35-38,46H,9-11,14-16,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,55)(H,51,56)/t29-,30-,32?,35?,36?,37+,38+/m1/s1
InChIKeyNNBDGOASYKFATB-JJVHZCDQSA-N
XLogP4.18
TPSA207.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The IUPAC name of (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (CID 10605528) is (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.
What is the SMILES notation for (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The canonical SMILES for (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is CC(C)CCCCCC1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The InChIKey is NNBDGOASYKFATB-JJVHZCDQSA-N. The full InChI is InChI=1S/C45H69N7O8/c1-26(2)15-10-9-11-16-32-24-39(53)47-29(7)40(54)48-30(8)41(55)50-36(22-28(5)6)44(58)52-20-14-19-38(52)43(57)49-35(21-27(3)4)42(56)51-37(45(59)60-32)23-31-25-46-34-18-13-12-17-33(31)34/h12-13,17-18,25-30,32,35-38,46H,9-11,14-16,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,55)(H,51,56)/t29-,30-,32?,35?,36?,37+,38+/m1/s1.
What are the key properties of (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone has a molecular weight of 836.09 g/mol, XLogP of 4.18, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is sourced from PubChem (CID 10605528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).