(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one

C39H31F3N6O6 — CID 59163048

IUPAC(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one
SMILESCC(C)[C@@H]1NC(=O)C(NC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C39H31F3N6O6/c1-17(2)30-36-46-32-33(54-36)38-23-8-4-7-21(20-6-3-5-19-10-11-22(29(19)20)27-15-43-35(32)52-27)31(23)47-37(38)53-26-12-9-18(13-24(26)38)14-25(34(49)45-30)44-28(16-48(50)51)39(40,41)42/h3-9,11-13,15,17,25,28,30,37,44,47H,10,14,16H2,1-2H3,(H,45,49)/t25?,28?,30-,37-,38?/m0/s1
InChIKeyJNKMLQRKOMRAOR-SHEJYINFSA-N
MW736.71 g/mol
LogP6.31
Rot. Bonds5

About (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one

(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one (PubChem CID 59163048) 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-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one.

Molecular Properties

Compound Name(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one
PubChem CID59163048
Molecular FormulaC39H31F3N6O6
Molecular Weight736.71 g/mol
Exact Mass736.23
IUPAC Name(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one
SMILESCC(C)[C@@H]1NC(=O)C(NC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C39H31F3N6O6/c1-17(2)30-36-46-32-33(54-36)38-23-8-4-7-21(20-6-3-5-19-10-11-22(29(19)20)27-15-43-35(32)52-27)31(23)47-37(38)53-26-12-9-18(13-24(26)38)14-25(34(49)45-30)44-28(16-48(50)51)39(40,41)42/h3-9,11-13,15,17,25,28,30,37,44,47H,10,14,16H2,1-2H3,(H,45,49)/t25?,28?,30-,37-,38?/m0/s1
InChIKeyJNKMLQRKOMRAOR-SHEJYINFSA-N
XLogP6.31
TPSA157.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.71
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one?
The IUPAC name of (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one (CID 59163048) is (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one.
What is the SMILES notation for (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one?
The canonical SMILES for (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one is CC(C)[C@@H]1NC(=O)C(NC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.
What is the InChIKey of (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one?
The InChIKey is JNKMLQRKOMRAOR-SHEJYINFSA-N. The full InChI is InChI=1S/C39H31F3N6O6/c1-17(2)30-36-46-32-33(54-36)38-23-8-4-7-21(20-6-3-5-19-10-11-22(29(19)20)27-15-43-35(32)52-27)31(23)47-37(38)53-26-12-9-18(13-24(26)38)14-25(34(49)45-30)44-28(16-48(50)51)39(40,41)42/h3-9,11-13,15,17,25,28,30,37,44,47H,10,14,16H2,1-2H3,(H,45,49)/t25?,28?,30-,37-,38?/m0/s1.
What are the key properties of (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one?
(10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one has a molecular weight of 736.71 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,21S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[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),24,26,29,31,33(36)-tetradecaen-12-one is sourced from PubChem (CID 59163048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).