(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C38H71N7O7 — CID 138478834

IUPAC(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCCN)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/C38H71N7O7/c1-7-8-9-13-18-32-27(5)38(50)45(6)31(21-25(2)3)36(48)44-33(28-16-11-10-12-17-28)37(49)42-29(22-40)34(46)43-30(24-51-20-15-14-19-39)35(47)41-26(4)23-52-32/h25-33H,7-24,39-40H2,1-6H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t26-,27-,29+,30+,31+,32-,33+/m1/s1
InChIKeyNTFUPIJMFXTTGQ-VGUVRBKFSA-N
MW738.03 g/mol
LogP2.12
Rot. Bonds15

About (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 138478834) has the molecular formula C38H71N7O7 and a molecular weight of 738.03 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID138478834
Molecular FormulaC38H71N7O7
Molecular Weight738.03 g/mol
Exact Mass737.54
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCCN)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/C38H71N7O7/c1-7-8-9-13-18-32-27(5)38(50)45(6)31(21-25(2)3)36(48)44-33(28-16-11-10-12-17-28)37(49)42-29(22-40)34(46)43-30(24-51-20-15-14-19-39)35(47)41-26(4)23-52-32/h25-33H,7-24,39-40H2,1-6H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t26-,27-,29+,30+,31+,32-,33+/m1/s1
InChIKeyNTFUPIJMFXTTGQ-VGUVRBKFSA-N
XLogP2.12
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 138478834) is (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.
What is the SMILES notation for (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The canonical SMILES for (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCCN)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 (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The InChIKey is NTFUPIJMFXTTGQ-VGUVRBKFSA-N. The full InChI is InChI=1S/C38H71N7O7/c1-7-8-9-13-18-32-27(5)38(50)45(6)31(21-25(2)3)36(48)44-33(28-16-11-10-12-17-28)37(49)42-29(22-40)34(46)43-30(24-51-20-15-14-19-39)35(47)41-26(4)23-52-32/h25-33H,7-24,39-40H2,1-6H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t26-,27-,29+,30+,31+,32-,33+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 738.03 g/mol, XLogP of 2.12, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 138478834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).