(10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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

C38H30F3N7O6 — CID 44545160

IUPAC(10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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
SMILESCC(C)C1NC(=O)C(NC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C38H30F3N7O6/c1-16(2)29-35-46-31-32(54-35)37-21-7-3-6-19(18-5-4-8-23-28(18)20(13-42-23)26-14-43-34(31)52-26)30(21)47-36(37)53-25-10-9-17(11-22(25)37)12-24(33(49)45-29)44-27(15-48(50)51)38(39,40)41/h3-11,13-14,16,24,27,29,36,42,44,47H,12,15H2,1-2H3,(H,45,49)
InChIKeyKWDPYJRORVEVGS-UHFFFAOYSA-N
MW737.70 g/mol
LogP6.47
Rot. Bonds5

About (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 44545160) has the molecular formula C38H30F3N7O6 and a molecular weight of 737.70 g/mol. Its IUPAC name is (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 CID44545160
Molecular FormulaC38H30F3N7O6
Molecular Weight737.70 g/mol
Exact Mass737.22
IUPAC Name(10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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
SMILESCC(C)C1NC(=O)C(NC(C[N+](=O)[O-])C(F)(F)F)Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc1oc24
InChIInChI=1S/C38H30F3N7O6/c1-16(2)29-35-46-31-32(54-35)37-21-7-3-6-19(18-5-4-8-23-28(18)20(13-42-23)26-14-43-34(31)52-26)30(21)47-36(37)53-25-10-9-17(11-22(25)37)12-24(33(49)45-29)44-27(15-48(50)51)38(39,40)41/h3-11,13-14,16,24,27,29,36,42,44,47H,12,15H2,1-2H3,(H,45,49)
InChIKeyKWDPYJRORVEVGS-UHFFFAOYSA-N
XLogP6.47
TPSA173.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.70
LogP ≤ 56.47
H-Bond Donors ≤ 54
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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 44545160) is (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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(NC(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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 KWDPYJRORVEVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N7O6/c1-16(2)29-35-46-31-32(54-35)37-21-7-3-6-19(18-5-4-8-23-28(18)20(13-42-23)26-14-43-34(31)52-26)30(21)47-36(37)53-25-10-9-17(11-22(25)37)12-24(33(49)45-29)44-27(15-48(50)51)38(39,40)41/h3-11,13-14,16,24,27,29,36,42,44,47H,12,15H2,1-2H3,(H,45,49).
What are the key properties of (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 737.70 g/mol, XLogP of 6.47, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10-propan-2-yl-13-[(1,1,1-trifluoro-3-nitropropan-2-yl)amino]-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 44545160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).