(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C32H55N3O9 — CID 44559513

IUPAC(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C32H55N3O9/c1-15(2)21-30(39)43-25(19(9)10)28(37)35(14)23(17(5)6)32(41)44-26(20(11)12)29(38)34(13)22(16(3)4)31(40)42-24(18(7)8)27(36)33-21/h15-26H,1-14H3,(H,33,36)/t21-,22-,23-,24+,25+,26+/m0/s1
InChIKeyNUFASKQIWTXKBR-LZNKSJHBSA-N
MW625.80 g/mol
LogP2.81
Rot. Bonds6

About (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 44559513) has the molecular formula C32H55N3O9 and a molecular weight of 625.80 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID44559513
Molecular FormulaC32H55N3O9
Molecular Weight625.80 g/mol
Exact Mass625.39
IUPAC Name(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C32H55N3O9/c1-15(2)21-30(39)43-25(19(9)10)28(37)35(14)23(17(5)6)32(41)44-26(20(11)12)29(38)34(13)22(16(3)4)31(40)42-24(18(7)8)27(36)33-21/h15-26H,1-14H3,(H,33,36)/t21-,22-,23-,24+,25+,26+/m0/s1
InChIKeyNUFASKQIWTXKBR-LZNKSJHBSA-N
XLogP2.81
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.80
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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(3s,6r,9s,12r,15s,18r)-3,6,9,12,18-Pentaisopropyl-4,10,16-trimethyl-15-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
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6,18,30-Trimethyl-3,9,12,15,21,24,27,33,36-Nona(Propan-2-Yl)-1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-Hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-Dodecone
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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 44559513) is (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is NUFASKQIWTXKBR-LZNKSJHBSA-N. The full InChI is InChI=1S/C32H55N3O9/c1-15(2)21-30(39)43-25(19(9)10)28(37)35(14)23(17(5)6)32(41)44-26(20(11)12)29(38)34(13)22(16(3)4)31(40)42-24(18(7)8)27(36)33-21/h15-26H,1-14H3,(H,33,36)/t21-,22-,23-,24+,25+,26+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 625.80 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 44559513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).