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

C35H61N3O9 — CID 3010887

IUPAC(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyJTTUGNJUGZGBIW-JECXECMZSA-N
MW667.88 g/mol
LogP3.93
Rot. Bonds8

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

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 3010887) has the molecular formula C35H61N3O9 and a molecular weight of 667.88 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID3010887
Molecular FormulaC35H61N3O9
Molecular Weight667.88 g/mol
Exact Mass667.44
IUPAC Name(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
InChIInChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1
InChIKeyJTTUGNJUGZGBIW-JECXECMZSA-N
XLogP3.93
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Enniatin B
CID 164754
Enniatin A
CID 57339252
Fusafungine
CID 3084092
Enniatin B1
CID 11262300
Enniatin A1
CID 57339253
(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
CID 467499
Bacillistatin 2
CID 45268830
(3S,6R,9S,12R,15S,18R)-3-butyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-9-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16727692
(3S,6R,9S,12R,15S,18R)-3,9-dibutyl-6,12,18-triisopropyl-4,10,16-trimethyl-15-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16727691
Bassianolide
CID 89254632
Enniatin C
CID 3010888
cyclo[OAla-Val-D-OLeu-D-Val-OAla-Val-D-OLeu-D-Val-OAla-Val-D-OLeu-D-Val]
CID 122177535

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 3010887) is (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is JTTUGNJUGZGBIW-JECXECMZSA-N. The full InChI is InChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 667.88 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 3010887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).