(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

C36H53N3O9 — CID 45380200

IUPAC(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
SMILESCCC[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C
InChIInChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40)/t23-,25-,26-,27+,28-,29+/m0/s1
InChIKeyQXWOTWUQMDHDCF-UEPNLWJJSA-N
MW671.83 g/mol
LogP3.44
Rot. Bonds6

About (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (PubChem CID 45380200) has the molecular formula C36H53N3O9 and a molecular weight of 671.83 g/mol. Its IUPAC name is (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.

Molecular Properties

Compound Name(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
PubChem CID45380200
Molecular FormulaC36H53N3O9
Molecular Weight671.83 g/mol
Exact Mass671.38
IUPAC Name(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
SMILESCCC[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C
InChIInChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40)/t23-,25-,26-,27+,28-,29+/m0/s1
InChIKeyQXWOTWUQMDHDCF-UEPNLWJJSA-N
XLogP3.44
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The IUPAC name of (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone (CID 45380200) is (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone.
What is the SMILES notation for (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The canonical SMILES for (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is CCC[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)OC(=O)C1(C)C.
What is the InChIKey of (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
The InChIKey is QXWOTWUQMDHDCF-UEPNLWJJSA-N. The full InChI is InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40)/t23-,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone?
(3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone has a molecular weight of 671.83 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10R,13S,16R,19S)-3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone is sourced from PubChem (CID 45380200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).