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

C40H74N8O7 — CID 155121084

IUPAC(3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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](CO[C@H]2CCN(CCN)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/C40H74N8O7/c1-6-8-9-14-18-34-28(4)40(53)47(5)33(15-7-2)38(51)46-35(29-16-12-10-11-13-17-29)39(52)44-31(23-42)36(49)45-32(37(50)43-27(3)25-55-34)26-54-30-19-21-48(24-30)22-20-41/h27-35H,6-26,41-42H2,1-5H3,(H,43,50)(H,44,52)(H,45,49)(H,46,51)/t27-,28-,30+,31+,32+,33+,34-,35+/m1/s1
InChIKeySJPADXAHYJYECJ-IQHUAYSBSA-N
MW779.08 g/mol
LogP1.56
Rot. Bonds14

About (3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 155121084) has the molecular formula C40H74N8O7 and a molecular weight of 779.08 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 CID155121084
Molecular FormulaC40H74N8O7
Molecular Weight779.08 g/mol
Exact Mass778.57
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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](CO[C@H]2CCN(CCN)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/C40H74N8O7/c1-6-8-9-14-18-34-28(4)40(53)47(5)33(15-7-2)38(51)46-35(29-16-12-10-11-13-17-29)39(52)44-31(23-42)36(49)45-32(37(50)43-27(3)25-55-34)26-54-30-19-21-48(24-30)22-20-41/h27-35H,6-26,41-42H2,1-5H3,(H,43,50)(H,44,52)(H,45,49)(H,46,51)/t27-,28-,30+,31+,32+,33+,34-,35+/m1/s1
InChIKeySJPADXAHYJYECJ-IQHUAYSBSA-N
XLogP1.56
TPSA210.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 51.56
H-Bond Donors ≤ 56
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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 155121084) is (3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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](CO[C@H]2CCN(CCN)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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 SJPADXAHYJYECJ-IQHUAYSBSA-N. The full InChI is InChI=1S/C40H74N8O7/c1-6-8-9-14-18-34-28(4)40(53)47(5)33(15-7-2)38(51)46-35(29-16-12-10-11-13-17-29)39(52)44-31(23-42)36(49)45-32(37(50)43-27(3)25-55-34)26-54-30-19-21-48(24-30)22-20-41/h27-35H,6-26,41-42H2,1-5H3,(H,43,50)(H,44,52)(H,45,49)(H,46,51)/t27-,28-,30+,31+,32+,33+,34-,35+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 779.08 g/mol, XLogP of 1.56, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-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 155121084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).