(10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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

C46H45N5O4 — CID 59162969

About (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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 59162969) has the molecular formula C46H45N5O4 and a molecular weight of 731.90 g/mol. Its IUPAC name is (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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: 59162969
• Molecular Formula: C46H45N5O4
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.35
• IUPAC Name: (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)=CCC/C(C)=C/CCC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C46H45N5O4/c1-24(2)10-6-11-26(5)12-7-13-28-20-27-18-19-35-33(21-27)46-32-16-8-15-30(39(32)51-45(46)54-35)29-14-9-17-34-37(29)31(22-47-34)36-23-48-43(53-36)40-41(46)55-44(50-40)38(25(3)4)49-42(28)52/h8-10,12,14-19,21-23,25,28,38,45,47,51H,6-7,11,13,20H2,1-5H3,(H,49,52)/b26-12-
• InChIKey: VQRYLUBIYXIWPF-ZRGSRPPYSA-N
• XLogP: 10.40
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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 59162969) is (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)=CCC/C(C)=C/CCC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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 VQRYLUBIYXIWPF-ZRGSRPPYSA-N. The full InChI is InChI=1S/C46H45N5O4/c1-24(2)10-6-11-26(5)12-7-13-28-20-27-18-19-35-33(21-27)46-32-16-8-15-30(39(32)51-45(46)54-35)29-14-9-17-34-37(29)31(22-47-34)36-23-48-43(53-36)40-41(46)55-44(50-40)38(25(3)4)49-42(28)52/h8-10,12,14-19,21-23,25,28,38,45,47,51H,6-7,11,13,20H2,1-5H3,(H,49,52)/b26-12-.

What are the key properties of (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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 731.90 g/mol, XLogP of 10.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,21S)-13-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-propan-2-yl-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 59162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).