(10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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

C42H36N4O6 — CID 158374696

About (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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 158374696) has the molecular formula C42H36N4O6 and a molecular weight of 692.77 g/mol. Its IUPAC name is (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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: 158374696
• Molecular Formula: C42H36N4O6
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.26
• IUPAC Name: (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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
• SMILES: CC(C)[C@@H]1NC(=O)C(CC(=O)[C@@H]2CCCO2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24
• InChI: InChI=1S/C42H36N4O6/c1-20(2)34-40-45-36-37(52-40)42-27-9-4-8-25(24-7-3-6-22-12-13-26(33(22)24)32-19-43-39(36)50-32)35(27)46-41(42)51-30-14-11-21(17-28(30)42)16-23(38(48)44-34)18-29(47)31-10-5-15-49-31/h3-4,6-9,11,13-14,17,19-20,23,31,34,41,46H,5,10,12,15-16,18H2,1-2H3,(H,44,48)/t23?,31-,34-,41-,42?/m0/s1
• InChIKey: FGCQKLBFGGAPBY-GRQOFSFVSA-N
• XLogP: 6.90
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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 158374696) is (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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(CC(=O)[C@@H]2CCCO2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.

What is the InChIKey of (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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 FGCQKLBFGGAPBY-GRQOFSFVSA-N. The full InChI is InChI=1S/C42H36N4O6/c1-20(2)34-40-45-36-37(52-40)42-27-9-4-8-25(24-7-3-6-22-12-13-26(33(22)24)32-19-43-39(36)50-32)35(27)46-41(42)51-30-14-11-21(17-28(30)42)16-23(38(48)44-34)18-29(47)31-10-5-15-49-31/h3-4,6-9,11,13-14,17,19-20,23,31,34,41,46H,5,10,12,15-16,18H2,1-2H3,(H,44,48)/t23?,31-,34-,41-,42?/m0/s1.

What are the key properties of (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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 692.77 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-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 158374696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).