(17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one

C34H40F2N6O4 — CID 178018085

About (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one

(17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one (PubChem CID 178018085) has the molecular formula C34H40F2N6O4 and a molecular weight of 634.73 g/mol. Its IUPAC name is (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one.

Molecular Properties

• Compound Name: (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one
• PubChem CID: 178018085
• Molecular Formula: C34H40F2N6O4
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.31
• IUPAC Name: (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one
• SMILES: Cc1cc(O)cc2c1[C@H]1C[C@H]1CCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C34H40F2N6O4/c1-19-11-22(43)13-24-26(19)23-12-20(23)5-10-45-32(44)40-33(2)6-3-8-41(17-33)30-25-15-37-28(24)27(36)29(25)38-31(39-30)46-18-34-7-4-9-42(34)16-21(35)14-34/h11,13,15,20-21,23,43H,3-10,12,14,16-18H2,1-2H3,(H,40,44)/t20-,21-,23+,33-,34+/m1/s1
• InChIKey: XHMDYBLDQBVQTB-RARLXSSMSA-N
• XLogP: 5.39
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one?

The IUPAC name of (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one (CID 178018085) is (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one.

What is the SMILES notation for (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one?

The canonical SMILES for (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one is Cc1cc(O)cc2c1[C@H]1C[C@H]1CCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one?

The InChIKey is XHMDYBLDQBVQTB-RARLXSSMSA-N. The full InChI is InChI=1S/C34H40F2N6O4/c1-19-11-22(43)13-24-26(19)23-12-20(23)5-10-45-32(44)40-33(2)6-3-8-41(17-33)30-25-15-37-28(24)27(36)29(25)38-31(39-30)46-18-34-7-4-9-42(34)16-21(35)14-34/h11,13,15,20-21,23,43H,3-10,12,14,16-18H2,1-2H3,(H,40,44)/t20-,21-,23+,33-,34+/m1/s1.

What are the key properties of (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one?

(17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one has a molecular weight of 634.73 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one is sourced from PubChem (CID 178018085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).