(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C38H68N6O9 — CID 138479084

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCOC(C)(C)CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H68N6O9/c1-23(2)20-28-34(48)43-32(26-16-12-11-13-17-26)36(50)41-27(21-39)33(47)42-31(25(4)45)35(49)40-22-30(46)53-29(24(3)37(51)44(28)7)18-14-9-10-15-19-38(5,6)52-8/h23-29,31-32,45H,9-22,39H2,1-8H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t24-,25+,27+,28+,29-,31+,32+/m1/s1
InChIKeyKNESNGRPPUDBDS-SGJTZOKJSA-N
MW752.99 g/mol
LogP1.68
Rot. Bonds13

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138479084) has the molecular formula C38H68N6O9 and a molecular weight of 752.99 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138479084
Molecular FormulaC38H68N6O9
Molecular Weight752.99 g/mol
Exact Mass752.50
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCOC(C)(C)CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H68N6O9/c1-23(2)20-28-34(48)43-32(26-16-12-11-13-17-26)36(50)41-27(21-39)33(47)42-31(25(4)45)35(49)40-22-30(46)53-29(24(3)37(51)44(28)7)18-14-9-10-15-19-38(5,6)52-8/h23-29,31-32,45H,9-22,39H2,1-8H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t24-,25+,27+,28+,29-,31+,32+/m1/s1
InChIKeyKNESNGRPPUDBDS-SGJTZOKJSA-N
XLogP1.68
TPSA218.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138479084) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is COC(C)(C)CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is KNESNGRPPUDBDS-SGJTZOKJSA-N. The full InChI is InChI=1S/C38H68N6O9/c1-23(2)20-28-34(48)43-32(26-16-12-11-13-17-26)36(50)41-27(21-39)33(47)42-31(25(4)45)35(49)40-22-30(46)53-29(24(3)37(51)44(28)7)18-14-9-10-15-19-38(5,6)52-8/h23-29,31-32,45H,9-22,39H2,1-8H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t24-,25+,27+,28+,29-,31+,32+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 752.99 g/mol, XLogP of 1.68, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-methoxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138479084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).