[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate

C56H58F2N2O9 — CID 155196632

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate (PubChem CID 155196632) has the molecular formula C56H58F2N2O9 and a molecular weight of 941.08 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate
• PubChem CID: 155196632
• Molecular Formula: C56H58F2N2O9
• Molecular Weight: 941.08 g/mol
• Exact Mass: 940.41
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate
• SMILES: Cc1ccc(OC(=O)Cc2cc(F)cc3c(CC(=O)Oc4ccc5c6c4C[C@H]4C(=O)CC[C@@]7(O)[C@@H](C5)N(CC5CC5)CC[C@]647)cc(F)cc23)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(=O)[C@@H]3O2
• InChI: InChI=1S/C56H58F2N2O9/c1-29-3-9-45(51-49(29)54-16-17-59(27-31-4-5-31)30(2)55(54,65)13-12-43(62)52(54)69-51)68-48(64)23-35-20-37(58)24-38-34(19-36(57)25-39(35)38)22-47(63)67-44-10-8-33-21-46-56(66)14-11-42(61)41-26-40(44)50(33)53(41,56)15-18-60(46)28-32-6-7-32/h3,8-10,19-20,24-25,30-32,41,46,52,65-66H,4-7,11-18,21-23,26-28H2,1-2H3/t30-,41+,46-,52+,53-,54+,55-,56-/m1/s1
• InChIKey: BENUXKYTQWUZPP-RDXMAIDDSA-N
• XLogP: 6.86
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.08
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate (CID 155196632) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate is Cc1ccc(OC(=O)Cc2cc(F)cc3c(CC(=O)Oc4ccc5c6c4C[C@H]4C(=O)CC[C@@]7(O)[C@@H](C5)N(CC5CC5)CC[C@]647)cc(F)cc23)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(=O)[C@@H]3O2.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate?

The InChIKey is BENUXKYTQWUZPP-RDXMAIDDSA-N. The full InChI is InChI=1S/C56H58F2N2O9/c1-29-3-9-45(51-49(29)54-16-17-59(27-31-4-5-31)30(2)55(54,65)13-12-43(62)52(54)69-51)68-48(64)23-35-20-37(58)24-38-34(19-36(57)25-39(35)38)22-47(63)67-44-10-8-33-21-46-56(66)14-11-42(61)41-26-40(44)50(33)53(41,56)15-18-60(46)28-32-6-7-32/h3,8-10,19-20,24-25,30-32,41,46,52,65-66H,4-7,11-18,21-23,26-28H2,1-2H3/t30-,41+,46-,52+,53-,54+,55-,56-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate has a molecular weight of 941.08 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate is sourced from PubChem (CID 155196632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).