(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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

C37H69N7O7 — CID 138478945

IUPAC(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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](COCCCN)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/C37H69N7O7/c1-7-8-9-13-17-31-26(5)37(49)44(6)30(20-24(2)3)35(47)43-32(27-15-11-10-12-16-27)36(48)41-28(21-39)33(45)42-29(23-50-19-14-18-38)34(46)40-25(4)22-51-31/h24-32H,7-23,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyPDSLKJNRFJQRQO-QXDHHGDSSA-N
MW724.00 g/mol
LogP1.73
Rot. Bonds14

About (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 138478945) has the molecular formula C37H69N7O7 and a molecular weight of 724.00 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 CID138478945
Molecular FormulaC37H69N7O7
Molecular Weight724.00 g/mol
Exact Mass723.53
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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](COCCCN)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/C37H69N7O7/c1-7-8-9-13-17-31-26(5)37(49)44(6)30(20-24(2)3)35(47)43-32(27-15-11-10-12-16-27)36(48)41-28(21-39)33(45)42-29(23-50-19-14-18-38)34(46)40-25(4)22-51-31/h24-32H,7-23,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyPDSLKJNRFJQRQO-QXDHHGDSSA-N
XLogP1.73
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.00
LogP ≤ 51.73
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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 138478945) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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](COCCCN)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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 PDSLKJNRFJQRQO-QXDHHGDSSA-N. The full InChI is InChI=1S/C37H69N7O7/c1-7-8-9-13-17-31-26(5)37(49)44(6)30(20-24(2)3)35(47)43-32(27-15-11-10-12-16-27)36(48)41-28(21-39)33(45)42-29(23-50-19-14-18-38)34(46)40-25(4)22-51-31/h24-32H,7-23,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26-,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 724.00 g/mol, XLogP of 1.73, 14 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)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-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 138478945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).