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

C32H56N6O8 — CID 138478547

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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](C2CCCCC2)NC(=O)[C@H](CC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H56N6O8/c1-6-8-9-13-16-24-19(3)32(45)38(5)23(7-2)29(42)37-27(21-14-11-10-12-15-21)31(44)35-22(17-33)28(41)36-26(20(4)39)30(43)34-18-25(40)46-24/h19-24,26-27,39H,6-18,33H2,1-5H3,(H,34,43)(H,35,44)(H,36,41)(H,37,42)/t19-,20+,22+,23+,24-,26+,27+/m1/s1
InChIKeyHKFCSUFGSXGKRN-ZRDLLBNTSA-N
MW652.83 g/mol
LogP0.25
Rot. Bonds9

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

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478547) has the molecular formula C32H56N6O8 and a molecular weight of 652.83 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478547
Molecular FormulaC32H56N6O8
Molecular Weight652.83 g/mol
Exact Mass652.42
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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](C2CCCCC2)NC(=O)[C@H](CC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C32H56N6O8/c1-6-8-9-13-16-24-19(3)32(45)38(5)23(7-2)29(42)37-27(21-14-11-10-12-15-21)31(44)35-22(17-33)28(41)36-26(20(4)39)30(43)34-18-25(40)46-24/h19-24,26-27,39H,6-18,33H2,1-5H3,(H,34,43)(H,35,44)(H,36,41)(H,37,42)/t19-,20+,22+,23+,24-,26+,27+/m1/s1
InChIKeyHKFCSUFGSXGKRN-ZRDLLBNTSA-N
XLogP0.25
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 50.25
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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478547) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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](C2CCCCC2)NC(=O)[C@H](CC)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is HKFCSUFGSXGKRN-ZRDLLBNTSA-N. The full InChI is InChI=1S/C32H56N6O8/c1-6-8-9-13-16-24-19(3)32(45)38(5)23(7-2)29(42)37-27(21-14-11-10-12-15-21)31(44)35-22(17-33)28(41)36-26(20(4)39)30(43)34-18-25(40)46-24/h19-24,26-27,39H,6-18,33H2,1-5H3,(H,34,43)(H,35,44)(H,36,41)(H,37,42)/t19-,20+,22+,23+,24-,26+,27+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 652.83 g/mol, XLogP of 0.25, 9 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-cyclohexyl-15-ethyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).