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

C39H71N7O7 — CID 155228562

IUPAC(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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](COC2CC(CN)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C39H71N7O7/c1-6-8-9-14-18-33-26(4)39(51)46(5)32(15-7-2)37(49)45-34(28-16-12-10-11-13-17-28)38(50)43-30(22-41)35(47)44-31(36(48)42-25(3)23-53-33)24-52-29-19-27(20-29)21-40/h25-34H,6-24,40-41H2,1-5H3,(H,42,48)(H,43,50)(H,44,47)(H,45,49)/t25-,26-,27?,29?,30+,31+,32+,33-,34+/m1/s1
InChIKeyQDEZNOOZDPMGEO-PXXKUXIOSA-N
MW750.04 g/mol
LogP2.26
Rot. Bonds13

About (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155228562) has the molecular formula C39H71N7O7 and a molecular weight of 750.04 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID155228562
Molecular FormulaC39H71N7O7
Molecular Weight750.04 g/mol
Exact Mass749.54
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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](COC2CC(CN)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C39H71N7O7/c1-6-8-9-14-18-33-26(4)39(51)46(5)32(15-7-2)37(49)45-34(28-16-12-10-11-13-17-28)38(50)43-30(22-41)35(47)44-31(36(48)42-25(3)23-53-33)24-52-29-19-27(20-29)21-40/h25-34H,6-24,40-41H2,1-5H3,(H,42,48)(H,43,50)(H,44,47)(H,45,49)/t25-,26-,27?,29?,30+,31+,32+,33-,34+/m1/s1
InChIKeyQDEZNOOZDPMGEO-PXXKUXIOSA-N
XLogP2.26
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 52.26
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-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155228562) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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](COC2CC(CN)C2)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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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 QDEZNOOZDPMGEO-PXXKUXIOSA-N. The full InChI is InChI=1S/C39H71N7O7/c1-6-8-9-14-18-33-26(4)39(51)46(5)32(15-7-2)37(49)45-34(28-16-12-10-11-13-17-28)38(50)43-30(22-41)35(47)44-31(36(48)42-25(3)23-53-33)24-52-29-19-27(20-29)21-40/h25-34H,6-24,40-41H2,1-5H3,(H,42,48)(H,43,50)(H,44,47)(H,45,49)/t25-,26-,27?,29?,30+,31+,32+,33-,34+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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 750.04 g/mol, XLogP of 2.26, 13 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-(aminomethyl)cyclobutyl]oxymethyl]-12-cycloheptyl-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 155228562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).