(8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide

C29H35ClN6O6 — CID 57380447

About (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide

(8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide (PubChem CID 57380447) has the molecular formula C29H35ClN6O6 and a molecular weight of 599.09 g/mol. Its IUPAC name is (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide
• PubChem CID: 57380447
• Molecular Formula: C29H35ClN6O6
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.23
• IUPAC Name: (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide
• SMILES: CC(=O)N[C@H]1Cc2cc(Cl)cc(c2)-c2cccc(c2)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C29H35ClN6O6/c1-14-26(39)33-16(3)28(41)36-23(25(31)38)11-18-6-5-7-20(8-18)21-9-19(10-22(30)13-21)12-24(35-17(4)37)29(42)34-15(2)27(40)32-14/h5-10,13-16,23-24H,11-12H2,1-4H3,(H2,31,38)(H,32,40)(H,33,39)(H,34,42)(H,35,37)(H,36,41)/t14-,15-,16-,23-,24-/m0/s1
• InChIKey: DNTMSMNBSRJPNE-UDWNGCMTSA-N
• XLogP: 0.09
• TPSA: 188.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide (CID 57380447) is (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide is CC(=O)N[C@H]1Cc2cc(Cl)cc(c2)-c2cccc(c2)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide?

The InChIKey is DNTMSMNBSRJPNE-UDWNGCMTSA-N. The full InChI is InChI=1S/C29H35ClN6O6/c1-14-26(39)33-16(3)28(41)36-23(25(31)38)11-18-6-5-7-20(8-18)21-9-19(10-22(30)13-21)12-24(35-17(4)37)29(42)34-15(2)27(40)32-14/h5-10,13-16,23-24H,11-12H2,1-4H3,(H2,31,38)(H,32,40)(H,33,39)(H,34,42)(H,35,37)(H,36,41)/t14-,15-,16-,23-,24-/m0/s1.

What are the key properties of (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide?

(8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide has a molecular weight of 599.09 g/mol, XLogP of 0.09, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,20S)-20-acetamido-24-chloro-11,14,17-trimethyl-10,13,16,19-tetraoxo-9,12,15,18-tetrazatricyclo[20.3.1.12,6]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-8-carboxamide is sourced from PubChem (CID 57380447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).