1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea

C26H34N4O5 — CID 54633437

About 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea

1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea (PubChem CID 54633437) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
• PubChem CID: 54633437
• Molecular Formula: C26H34N4O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C
• InChI: InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m1/s1
• InChIKey: CIVNAWRIQAGZDO-YTZAWJCFSA-N
• XLogP: 3.68
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The IUPAC name of 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea (CID 54633437) is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea.

What is the SMILES notation for 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The canonical SMILES for 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C.

What is the InChIKey of 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

The InChIKey is CIVNAWRIQAGZDO-YTZAWJCFSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m1/s1.

What are the key properties of 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea?

1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea has a molecular weight of 482.58 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea is sourced from PubChem (CID 54633437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).