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

C39H73N7O7 — CID 138478580

IUPAC(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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(C)C)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/C39H73N7O7/c1-9-10-11-15-19-33-28(5)39(51)46(8)32(22-26(2)3)37(49)44-34(29-17-13-12-14-18-29)38(50)42-30(23-40)35(47)43-31(25-52-21-16-20-45(6)7)36(48)41-27(4)24-53-33/h26-34H,9-25,40H2,1-8H3,(H,41,48)(H,42,50)(H,43,47)(H,44,49)/t27-,28-,30+,31+,32+,33-,34+/m1/s1
InChIKeyMDUPBOCJGIPFDO-OISDTPLOSA-N
MW752.05 g/mol
LogP2.33
Rot. Bonds15

About (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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 138478580) has the molecular formula C39H73N7O7 and a molecular weight of 752.05 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID138478580
Molecular FormulaC39H73N7O7
Molecular Weight752.05 g/mol
Exact Mass751.56
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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(C)C)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/C39H73N7O7/c1-9-10-11-15-19-33-28(5)39(51)46(8)32(22-26(2)3)37(49)44-34(29-17-13-12-14-18-29)38(50)42-30(23-40)35(47)43-31(25-52-21-16-20-45(6)7)36(48)41-27(4)24-53-33/h26-34H,9-25,40H2,1-8H3,(H,41,48)(H,42,50)(H,43,47)(H,44,49)/t27-,28-,30+,31+,32+,33-,34+/m1/s1
InChIKeyMDUPBOCJGIPFDO-OISDTPLOSA-N
XLogP2.33
TPSA184.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.05
LogP ≤ 52.33
H-Bond Donors ≤ 55
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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 138478580) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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(C)C)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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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 MDUPBOCJGIPFDO-OISDTPLOSA-N. The full InChI is InChI=1S/C39H73N7O7/c1-9-10-11-15-19-33-28(5)39(51)46(8)32(22-26(2)3)37(49)44-34(29-17-13-12-14-18-29)38(50)42-30(23-40)35(47)43-31(25-52-21-16-20-45(6)7)36(48)41-27(4)24-53-33/h26-34H,9-25,40H2,1-8H3,(H,41,48)(H,42,50)(H,43,47)(H,44,49)/t27-,28-,30+,31+,32+,33-,34+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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 752.05 g/mol, XLogP of 2.33, 15 rotatable bonds, 5 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)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-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 138478580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).