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

C37H70N8O7 — CID 155121317

IUPAC(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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](COC(CN)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H70N8O7/c1-6-8-9-14-18-31-25(4)37(50)45(5)30(15-7-2)35(48)44-32(26-16-12-10-11-13-17-26)36(49)42-28(21-40)33(46)43-29(23-51-27(19-38)20-39)34(47)41-24(3)22-52-31/h24-32H,6-23,38-40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t24-,25-,28+,29+,30+,31-,32+/m1/s1
InChIKeyIAHJBRJLTCSVQY-RPLUVXINSA-N
MW739.02 g/mol
LogP0.81
Rot. Bonds14

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

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155121317) has the molecular formula C37H70N8O7 and a molecular weight of 739.02 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID155121317
Molecular FormulaC37H70N8O7
Molecular Weight739.02 g/mol
Exact Mass738.54
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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](COC(CN)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H70N8O7/c1-6-8-9-14-18-31-25(4)37(50)45(5)30(15-7-2)35(48)44-32(26-16-12-10-11-13-17-26)36(49)42-28(21-40)33(46)43-29(23-51-27(19-38)20-39)34(47)41-24(3)22-52-31/h24-32H,6-23,38-40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t24-,25-,28+,29+,30+,31-,32+/m1/s1
InChIKeyIAHJBRJLTCSVQY-RPLUVXINSA-N
XLogP0.81
TPSA233.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 50.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155121317) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-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](COC(CN)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The InChIKey is IAHJBRJLTCSVQY-RPLUVXINSA-N. The full InChI is InChI=1S/C37H70N8O7/c1-6-8-9-14-18-31-25(4)37(50)45(5)30(15-7-2)35(48)44-32(26-16-12-10-11-13-17-26)36(49)42-28(21-40)33(46)43-29(23-51-27(19-38)20-39)34(47)41-24(3)22-52-31/h24-32H,6-23,38-40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t24-,25-,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 739.02 g/mol, XLogP of 0.81, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155121317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).