(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C28H48N8O8 — CID 177434045

IUPAC(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C28H48N8O8/c1-13-17(37)33-26(7,8)22(42)30-15(3)19(39)35-28(11,12)24(44)32-16(4)20(40)36-27(9,10)23(43)31-14(2)18(38)34-25(5,6)21(41)29-13/h13-16H,1-12H3,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14-,15-,16-/m0/s1
InChIKeyAUCGJPAGEKZUIR-VGWMRTNUSA-N
MW624.74 g/mol
LogP-2.40
Rot. Bonds

About (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 177434045) has the molecular formula C28H48N8O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID177434045
Molecular FormulaC28H48N8O8
Molecular Weight624.74 g/mol
Exact Mass624.36
IUPAC Name(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C28H48N8O8/c1-13-17(37)33-26(7,8)22(42)30-15(3)19(39)35-28(11,12)24(44)32-16(4)20(40)36-27(9,10)23(43)31-14(2)18(38)34-25(5,6)21(41)29-13/h13-16H,1-12H3,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14-,15-,16-/m0/s1
InChIKeyAUCGJPAGEKZUIR-VGWMRTNUSA-N
XLogP-2.40
TPSA232.80 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 5-2.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 177434045) is (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is AUCGJPAGEKZUIR-VGWMRTNUSA-N. The full InChI is InChI=1S/C28H48N8O8/c1-13-17(37)33-26(7,8)22(42)30-15(3)19(39)35-28(11,12)24(44)32-16(4)20(40)36-27(9,10)23(43)31-14(2)18(38)34-25(5,6)21(41)29-13/h13-16H,1-12H3,(H,29,41)(H,30,42)(H,31,43)(H,32,44)(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 624.74 g/mol, XLogP of -2.40, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,18S,24S)-3,3,6,9,9,12,15,15,18,21,21,24-dodecamethyl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 177434045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).