(10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

C39H31F3N6O6 — CID 59163023

About (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

(10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (PubChem CID 59163023) has the molecular formula C39H31F3N6O6 and a molecular weight of 736.71 g/mol. Its IUPAC name is (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

Molecular Properties

• Compound Name: (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
• PubChem CID: 59163023
• Molecular Formula: C39H31F3N6O6
• Molecular Weight: 736.71 g/mol
• Exact Mass: 736.23
• IUPAC Name: (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
• SMILES: CC(C)C1NC(=O)C(CC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
• InChI: InChI=1S/C39H31F3N6O6/c1-17(2)30-36-46-32-33(54-36)38-24-7-3-6-22(21-5-4-8-26-29(21)23(14-43-26)28-15-44-35(32)52-28)31(24)47-37(38)53-27-10-9-18(12-25(27)38)11-19(34(49)45-30)13-20(16-48(50)51)39(40,41)42/h3-10,12,14-15,17,19-20,30,37,43,47H,11,13,16H2,1-2H3,(H,45,49)
• InChIKey: JHGPOLKOFBWICH-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.71
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?

The IUPAC name of (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one (CID 59163023) is (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one.

What is the SMILES notation for (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?

The canonical SMILES for (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is CC(C)C1NC(=O)C(CC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24.

What is the InChIKey of (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?

The InChIKey is JHGPOLKOFBWICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N6O6/c1-17(2)30-36-46-32-33(54-36)38-24-7-3-6-22(21-5-4-8-26-29(21)23(14-43-26)28-15-44-35(32)52-28)31(24)47-37(38)53-27-10-9-18(12-25(27)38)11-19(34(49)45-30)13-20(16-48(50)51)39(40,41)42/h3-10,12,14-15,17,19-20,30,37,43,47H,11,13,16H2,1-2H3,(H,45,49).

What are the key properties of (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one?

(10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one has a molecular weight of 736.71 g/mol, XLogP of 7.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,21S)-10-propan-2-yl-13-[3,3,3-trifluoro-2-(nitromethyl)propyl]-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one is sourced from PubChem (CID 59163023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).