(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C29H42N4O6 — CID 127038156

IUPAC(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C29H42N4O6/c1-16(2)23-27(36)30-19(7)26(35)32-24(17(3)4)28(37)33-25(18(5)6)29(38)39-21(15-22(34)31-23)14-13-20-11-9-8-10-12-20/h8-14,16-19,21,23-25H,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/b14-13+/t19-,21+,23+,24+,25+/m1/s1
InChIKeyYCQYXHBWHHEYIM-DNSLKWDESA-N
MW542.68 g/mol
LogP1.94
Rot. Bonds5

About (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 127038156) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID127038156
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C29H42N4O6/c1-16(2)23-27(36)30-19(7)26(35)32-24(17(3)4)28(37)33-25(18(5)6)29(38)39-21(15-22(34)31-23)14-13-20-11-9-8-10-12-20/h8-14,16-19,21,23-25H,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/b14-13+/t19-,21+,23+,24+,25+/m1/s1
InChIKeyYCQYXHBWHHEYIM-DNSLKWDESA-N
XLogP1.94
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 127038156) is (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is YCQYXHBWHHEYIM-DNSLKWDESA-N. The full InChI is InChI=1S/C29H42N4O6/c1-16(2)23-27(36)30-19(7)26(35)32-24(17(3)4)28(37)33-25(18(5)6)29(38)39-21(15-22(34)31-23)14-13-20-11-9-8-10-12-20/h8-14,16-19,21,23-25H,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/b14-13+/t19-,21+,23+,24+,25+/m1/s1.
What are the key properties of (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 542.68 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,16R)-9-methyl-16-[(E)-2-phenylethenyl]-3,6,12-tri(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 127038156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).