1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea

C37H47N5O8 — CID 54618050

About 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea

1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 54618050) has the molecular formula C37H47N5O8 and a molecular weight of 689.81 g/mol. Its IUPAC name is 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 54618050
• Molecular Formula: C37H47N5O8
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.34
• IUPAC Name: 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1
• InChI: InChI=1S/C37H47N5O8/c1-24-20-42(25(2)22-43)35(44)30-18-28(38-36(45)39-29-14-16-32-33(19-29)49-23-48-32)13-15-31(30)50-26(3)10-8-9-17-47-34(24)21-41(4)37(46)40-27-11-6-5-7-12-27/h5-7,11-16,18-19,24-26,34,43H,8-10,17,20-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25+,26-,34-/m1/s1
• InChIKey: LKJHYTBOWRVXQB-SUCLBKFRSA-N
• XLogP: 6.02
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea (CID 54618050) is 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea.

What is the SMILES notation for 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea?

The canonical SMILES for 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea is C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1.

What is the InChIKey of 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea?

The InChIKey is LKJHYTBOWRVXQB-SUCLBKFRSA-N. The full InChI is InChI=1S/C37H47N5O8/c1-24-20-42(25(2)22-43)35(44)30-18-28(38-36(45)39-29-14-16-32-33(19-29)49-23-48-32)13-15-31(30)50-26(3)10-8-9-17-47-34(24)21-41(4)37(46)40-27-11-6-5-7-12-27/h5-7,11-16,18-19,24-26,34,43H,8-10,17,20-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25+,26-,34-/m1/s1.

What are the key properties of 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea?

1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 689.81 g/mol, XLogP of 6.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 54618050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).