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

C37H68N6O8 — CID 138478932

IUPAC(6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H68N6O8/c1-9-11-12-13-14-15-16-17-18-29-25(6)37(50)43(8)28(21-23(3)4)34(47)41-31(24(5)10-2)36(49)40-27(19-20-38)33(46)42-32(26(7)44)35(48)39-22-30(45)51-29/h23-29,31-32,44H,9-22,38H2,1-8H3,(H,39,48)(H,40,49)(H,41,47)(H,42,46)/t24-,25+,26-,27-,28-,29+,31-,32-/m0/s1
InChIKeyQFKOQRIELVWEBU-JXAVRYTJSA-N
MW724.98 g/mol
LogP2.30
Rot. Bonds16

About (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478932) has the molecular formula C37H68N6O8 and a molecular weight of 724.98 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478932
Molecular FormulaC37H68N6O8
Molecular Weight724.98 g/mol
Exact Mass724.51
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H68N6O8/c1-9-11-12-13-14-15-16-17-18-29-25(6)37(50)43(8)28(21-23(3)4)34(47)41-31(24(5)10-2)36(49)40-27(19-20-38)33(46)42-32(26(7)44)35(48)39-22-30(45)51-29/h23-29,31-32,44H,9-22,38H2,1-8H3,(H,39,48)(H,40,49)(H,41,47)(H,42,46)/t24-,25+,26-,27-,28-,29+,31-,32-/m0/s1
InChIKeyQFKOQRIELVWEBU-JXAVRYTJSA-N
XLogP2.30
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478932) is (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is QFKOQRIELVWEBU-JXAVRYTJSA-N. The full InChI is InChI=1S/C37H68N6O8/c1-9-11-12-13-14-15-16-17-18-29-25(6)37(50)43(8)28(21-23(3)4)34(47)41-31(24(5)10-2)36(49)40-27(19-20-38)33(46)42-32(26(7)44)35(48)39-22-30(45)51-29/h23-29,31-32,44H,9-22,38H2,1-8H3,(H,39,48)(H,40,49)(H,41,47)(H,42,46)/t24-,25+,26-,27-,28-,29+,31-,32-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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 724.98 g/mol, XLogP of 2.30, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R,19R)-9-(2-aminoethyl)-12-[(2S)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-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 138478932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).