(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C32H58N6O8 — CID 138478799

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H58N6O8/c1-9-11-12-13-14-24-20(6)32(45)38(8)23(15-18(3)4)29(42)36-26(19(5)10-2)31(44)35-22(16-33)28(41)37-27(21(7)39)30(43)34-17-25(40)46-24/h18-24,26-27,39H,9-17,33H2,1-8H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t19-,20-,21+,22+,23+,24-,26+,27+/m1/s1
InChIKeyRADRIVNBTGDPBQ-PEOIOWGVSA-N
MW654.85 g/mol
LogP0.35
Rot. Bonds11

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478799) has the molecular formula C32H58N6O8 and a molecular weight of 654.85 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478799
Molecular FormulaC32H58N6O8
Molecular Weight654.85 g/mol
Exact Mass654.43
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H58N6O8/c1-9-11-12-13-14-24-20(6)32(45)38(8)23(15-18(3)4)29(42)36-26(19(5)10-2)31(44)35-22(16-33)28(41)37-27(21(7)39)30(43)34-17-25(40)46-24/h18-24,26-27,39H,9-17,33H2,1-8H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t19-,20-,21+,22+,23+,24-,26+,27+/m1/s1
InChIKeyRADRIVNBTGDPBQ-PEOIOWGVSA-N
XLogP0.35
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478799) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is RADRIVNBTGDPBQ-PEOIOWGVSA-N. The full InChI is InChI=1S/C32H58N6O8/c1-9-11-12-13-14-24-20(6)32(45)38(8)23(15-18(3)4)29(42)36-26(19(5)10-2)31(44)35-22(16-33)28(41)37-27(21(7)39)30(43)34-17-25(40)46-24/h18-24,26-27,39H,9-17,33H2,1-8H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t19-,20-,21+,22+,23+,24-,26+,27+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 654.85 g/mol, XLogP of 0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).