(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone

C34H45N5O11 — CID 101367616

IUPAC(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN2C(=O)C(Cc3ccc(O)cc3)NC2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC1=O
InChIInChI=1S/C34H45N5O11/c1-18(2)12-24-34(49)50-17-25(41)28(44)29(45)30(46)31-37-23(14-20-8-10-21(40)11-9-20)33(48)39(31)16-27(43)35-15-26(42)36-22(32(47)38-24)13-19-6-4-3-5-7-19/h3-11,18,22-25,28-31,37,40-41,44-46H,12-17H2,1-2H3,(H,35,43)(H,36,42)(H,38,47)/t22-,23?,24-,25+,28+,29+,30-,31?/m0/s1
InChIKeyKLUJVARDQMHFKH-OYOXUNTNSA-N
MW699.76 g/mol
LogP-2.56
Rot. Bonds6

About (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone

(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone (PubChem CID 101367616) has the molecular formula C34H45N5O11 and a molecular weight of 699.76 g/mol. Its IUPAC name is (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone.

Molecular Properties

Compound Name(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone
PubChem CID101367616
Molecular FormulaC34H45N5O11
Molecular Weight699.76 g/mol
Exact Mass699.31
IUPAC Name(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN2C(=O)C(Cc3ccc(O)cc3)NC2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC1=O
InChIInChI=1S/C34H45N5O11/c1-18(2)12-24-34(49)50-17-25(41)28(44)29(45)30(46)31-37-23(14-20-8-10-21(40)11-9-20)33(48)39(31)16-27(43)35-15-26(42)36-22(32(47)38-24)13-19-6-4-3-5-7-19/h3-11,18,22-25,28-31,37,40-41,44-46H,12-17H2,1-2H3,(H,35,43)(H,36,42)(H,38,47)/t22-,23?,24-,25+,28+,29+,30-,31?/m0/s1
InChIKeyKLUJVARDQMHFKH-OYOXUNTNSA-N
XLogP-2.56
TPSA247.09 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 5-2.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone?
The IUPAC name of (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone (CID 101367616) is (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone.
What is the SMILES notation for (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone?
The canonical SMILES for (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN2C(=O)C(Cc3ccc(O)cc3)NC2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC1=O.
What is the InChIKey of (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone?
The InChIKey is KLUJVARDQMHFKH-OYOXUNTNSA-N. The full InChI is InChI=1S/C34H45N5O11/c1-18(2)12-24-34(49)50-17-25(41)28(44)29(45)30(46)31-37-23(14-20-8-10-21(40)11-9-20)33(48)39(31)16-27(43)35-15-26(42)36-22(32(47)38-24)13-19-6-4-3-5-7-19/h3-11,18,22-25,28-31,37,40-41,44-46H,12-17H2,1-2H3,(H,35,43)(H,36,42)(H,38,47)/t22-,23?,24-,25+,28+,29+,30-,31?/m0/s1.
What are the key properties of (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone?
(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone has a molecular weight of 699.76 g/mol, XLogP of -2.56, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone is sourced from PubChem (CID 101367616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).