(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C37H66N8O9 — CID 122177571

IUPAC(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C37H66N8O9/c1-11-21(8)29-35(52)41-24(14-19(4)5)32(49)38-16-27(47)40-26(18-46)34(51)44-31(23(10)13-3)37(54)45-30(22(9)12-2)36(53)42-25(15-20(6)7)33(50)39-17-28(48)43-29/h19-26,29-31,46H,11-18H2,1-10H3,(H,38,49)(H,39,50)(H,40,47)(H,41,52)(H,42,53)(H,43,48)(H,44,51)(H,45,54)/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m0/s1
InChIKeyGTVSYNGJUDFPDL-NGZZPPDDSA-N
MW766.98 g/mol
LogP-0.64
Rot. Bonds11

About (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 122177571) has the molecular formula C37H66N8O9 and a molecular weight of 766.98 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID122177571
Molecular FormulaC37H66N8O9
Molecular Weight766.98 g/mol
Exact Mass766.50
IUPAC Name(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C37H66N8O9/c1-11-21(8)29-35(52)41-24(14-19(4)5)32(49)38-16-27(47)40-26(18-46)34(51)44-31(23(10)13-3)37(54)45-30(22(9)12-2)36(53)42-25(15-20(6)7)33(50)39-17-28(48)43-29/h19-26,29-31,46H,11-18H2,1-10H3,(H,38,49)(H,39,50)(H,40,47)(H,41,52)(H,42,53)(H,43,48)(H,44,51)(H,45,54)/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m0/s1
InChIKeyGTVSYNGJUDFPDL-NGZZPPDDSA-N
XLogP-0.64
TPSA253.03 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 5-0.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-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 (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 122177571) is (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is GTVSYNGJUDFPDL-NGZZPPDDSA-N. The full InChI is InChI=1S/C37H66N8O9/c1-11-21(8)29-35(52)41-24(14-19(4)5)32(49)38-16-27(47)40-26(18-46)34(51)44-31(23(10)13-3)37(54)45-30(22(9)12-2)36(53)42-25(15-20(6)7)33(50)39-17-28(48)43-29/h19-26,29-31,46H,11-18H2,1-10H3,(H,38,49)(H,39,50)(H,40,47)(H,41,52)(H,42,53)(H,43,48)(H,44,51)(H,45,54)/t21-,22-,23-,24-,25-,26-,29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 766.98 g/mol, XLogP of -0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,21S)-6,9,21-tris[(2S)-butan-2-yl]-12-(hydroxymethyl)-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 122177571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).