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

C32H58N6O8 — CID 155209934

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H58N6O8/c1-9-10-11-12-13-25-20(6)32(45)38(8)24(15-19(4)5)30(43)35-22(14-18(2)3)28(41)36-23(16-33)29(42)37-27(21(7)39)31(44)34-17-26(40)46-25/h18-25,27,39H,9-17,33H2,1-8H3,(H,34,44)(H,35,43)(H,36,41)(H,37,42)/t20-,21+,22+,23+,24+,25-,27+/m1/s1
InChIKeyJHLXRNXOZURCJP-LBWFALFVSA-N
MW654.85 g/mol
LogP0.35
Rot. Bonds11

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155209934) 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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID155209934
Molecular FormulaC32H58N6O8
Molecular Weight654.85 g/mol
Exact Mass654.43
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H58N6O8/c1-9-10-11-12-13-25-20(6)32(45)38(8)24(15-19(4)5)30(43)35-22(14-18(2)3)28(41)36-23(16-33)29(42)37-27(21(7)39)31(44)34-17-26(40)46-25/h18-25,27,39H,9-17,33H2,1-8H3,(H,34,44)(H,35,43)(H,36,41)(H,37,42)/t20-,21+,22+,23+,24+,25-,27+/m1/s1
InChIKeyJHLXRNXOZURCJP-LBWFALFVSA-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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155209934) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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](CC(C)C)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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is JHLXRNXOZURCJP-LBWFALFVSA-N. The full InChI is InChI=1S/C32H58N6O8/c1-9-10-11-12-13-25-20(6)32(45)38(8)24(15-19(4)5)30(43)35-22(14-18(2)3)28(41)36-23(16-33)29(42)37-27(21(7)39)31(44)34-17-26(40)46-25/h18-25,27,39H,9-17,33H2,1-8H3,(H,34,44)(H,35,43)(H,36,41)(H,37,42)/t20-,21+,22+,23+,24+,25-,27+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(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)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155209934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).