(1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide

C32H42N2O3 — CID 146262323

About (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide

(1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide (PubChem CID 146262323) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide
• PubChem CID: 146262323
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide
• SMILES: CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C5(C)C[C@]54CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H42N2O3/c1-26(2)8-11-31(25(37)34-7)12-9-28(4)23(20(31)16-26)21(35)14-22-27(28,3)10-13-32-18-30(32,6)24(36)19(17-33)15-29(22,32)5/h14-15,20,23H,8-13,16,18H2,1-7H3,(H,34,37)/t20?,23?,27-,28-,29-,30?,31+,32+/m1/s1
• InChIKey: AHEZMLFDZXLZRJ-PWIPLEFUSA-N
• XLogP: 5.71
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide?

The IUPAC name of (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide (CID 146262323) is (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide.

What is the SMILES notation for (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide?

The canonical SMILES for (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide is CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C5(C)C[C@]54CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide?

The InChIKey is AHEZMLFDZXLZRJ-PWIPLEFUSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-26(2)8-11-31(25(37)34-7)12-9-28(4)23(20(31)16-26)21(35)14-22-27(28,3)10-13-32-18-30(32,6)24(36)19(17-33)15-29(22,32)5/h14-15,20,23H,8-13,16,18H2,1-7H3,(H,34,37)/t20?,23?,27-,28-,29-,30?,31+,32+/m1/s1.

What are the key properties of (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide?

(1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,15S,21S)-17-cyano-N,1,2,8,8,15,19-heptamethyl-12,18-dioxohexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricosa-13,16-diene-5-carboxamide is sourced from PubChem (CID 146262323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).