[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea

C30H47N3O3 — CID 52939228

About [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea

[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea (PubChem CID 52939228) has the molecular formula C30H47N3O3 and a molecular weight of 497.72 g/mol. Its IUPAC name is [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea.

Molecular Properties

• Compound Name: [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea
• PubChem CID: 52939228
• Molecular Formula: C30H47N3O3
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.36
• IUPAC Name: [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea
• SMILES: CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H47N3O3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(35)32-25)20(34)16-18-19-17-27(4,33-24(31)36)14-12-26(19,3)13-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,32,35)(H3,31,33,36)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
• InChIKey: OXEJYJIHFPSCHI-LPXJIFNVSA-N
• XLogP: 5.26
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea?

The IUPAC name of [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea (CID 52939228) is [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea.

What is the SMILES notation for [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea?

The canonical SMILES for [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea is CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea?

The InChIKey is OXEJYJIHFPSCHI-LPXJIFNVSA-N. The full InChI is InChI=1S/C30H47N3O3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(35)32-25)20(34)16-18-19-17-27(4,33-24(31)36)14-12-26(19,3)13-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,32,35)(H3,31,33,36)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1.

What are the key properties of [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea?

[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea has a molecular weight of 497.72 g/mol, XLogP of 5.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea is sourced from PubChem (CID 52939228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).