(18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

C29H33N3O6 — CID 100945695

About (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

(18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (PubChem CID 100945695) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.

Molecular Properties

• Compound Name: (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
• PubChem CID: 100945695
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
• SMILES: CCC(C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C29H33N3O6/c1-4-16(3)13-30-7-6-17-18-10-24-25(37-9-8-36-24)12-22(18)31-26-19(17)14-32-23(26)11-21-20(27(32)33)15-38-28(34)29(21,35)5-2/h10-12,16,30,35H,4-9,13-15H2,1-3H3/t16?,29-/m0/s1
• InChIKey: HCYDKNZCBDCGFI-GSJMWFLZSA-N
• XLogP: 3.03
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The IUPAC name of (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (CID 100945695) is (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.

What is the SMILES notation for (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The canonical SMILES for (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is CCC(C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The InChIKey is HCYDKNZCBDCGFI-GSJMWFLZSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-4-16(3)13-30-7-6-17-18-10-24-25(37-9-8-36-24)12-22(18)31-26-19(17)14-32-23(26)11-21-20(27(32)33)15-38-28(34)29(21,35)5-2/h10-12,16,30,35H,4-9,13-15H2,1-3H3/t16?,29-/m0/s1.

What are the key properties of (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

(18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione has a molecular weight of 519.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is sourced from PubChem (CID 100945695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).