(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H41N3O6 — CID 11994928

IUPAC(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C30H41N3O6/c1-4-8-24-28(35)32-16-7-10-22-9-5-6-11-26(22)38-18-17-31-25(19-21-12-14-23(34)15-13-21)30(37)39-27(20(2)3)29(36)33-24/h5-6,9,11-15,20,24-25,27,31,34H,4,7-8,10,16-19H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,27+/m0/s1
InChIKeyIPARHFSWWMFDAF-ZWEKWIFMSA-N
MW539.67 g/mol
LogP2.89
Rot. Bonds5

About (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11994928) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11994928
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Name(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C30H41N3O6/c1-4-8-24-28(35)32-16-7-10-22-9-5-6-11-26(22)38-18-17-31-25(19-21-12-14-23(34)15-13-21)30(37)39-27(20(2)3)29(36)33-24/h5-6,9,11-15,20,24-25,27,31,34H,4,7-8,10,16-19H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,27+/m0/s1
InChIKeyIPARHFSWWMFDAF-ZWEKWIFMSA-N
XLogP2.89
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11994928) is (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is IPARHFSWWMFDAF-ZWEKWIFMSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-4-8-24-28(35)32-16-7-10-22-9-5-6-11-26(22)38-18-17-31-25(19-21-12-14-23(34)15-13-21)30(37)39-27(20(2)3)29(36)33-24/h5-6,9,11-15,20,24-25,27,31,34H,4,7-8,10,16-19H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,27+/m0/s1.
What are the key properties of (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 539.67 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-12-propyl-2,8-dioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11994928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).