(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one

C40H44N4O2 — CID 86302606

About (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one

(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one (PubChem CID 86302606) has the molecular formula C40H44N4O2 and a molecular weight of 612.82 g/mol. Its IUPAC name is (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one.

Molecular Properties

• Compound Name: (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one
• PubChem CID: 86302606
• Molecular Formula: C40H44N4O2
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.35
• IUPAC Name: (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one
• SMILES: C/C=C1\CN2CC[C@]34c5ccccc5N5C(=O)[C@H]6[C@@H](O)[C@H]7[C@@H]8N(c9ccccc9[C@@]89CCN8C/C(=C/C)[C@@H]7C[C@H]89)[C@@H]6[C@H]([C@H]53)[C@H]1C[C@H]24
• InChI: InChI=1S/C40H44N4O2/c1-3-21-19-41-15-13-39-26-10-6-8-12-28(26)44-36(39)31(23(21)17-29(39)41)34-33(38(44)46)35(45)32-24-18-30-40(14-16-42(30)20-22(24)4-2)25-9-5-7-11-27(25)43(34)37(32)40/h3-12,23-24,29-37,45H,13-20H2,1-2H3/b21-3+,22-4-/t23-,24-,29-,30-,31+,32-,33+,34+,35-,36-,37-,39+,40+/m0/s1
• InChIKey: XFYNCKAJUOMQIE-UAWYLRNUSA-N
• XLogP: 4.48
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one?

The IUPAC name of (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one (CID 86302606) is (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one.

What is the SMILES notation for (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one?

The canonical SMILES for (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one is C/C=C1\CN2CC[C@]34c5ccccc5N5C(=O)[C@H]6[C@@H](O)[C@H]7[C@@H]8N(c9ccccc9[C@@]89CCN8C/C(=C/C)[C@@H]7C[C@H]89)[C@@H]6[C@H]([C@H]53)[C@H]1C[C@H]24.

What is the InChIKey of (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one?

The InChIKey is XFYNCKAJUOMQIE-UAWYLRNUSA-N. The full InChI is InChI=1S/C40H44N4O2/c1-3-21-19-41-15-13-39-26-10-6-8-12-28(26)44-36(39)31(23(21)17-29(39)41)34-33(38(44)46)35(45)32-24-18-30-40(14-16-42(30)20-22(24)4-2)25-9-5-7-11-27(25)43(34)37(32)40/h3-12,23-24,29-37,45H,13-20H2,1-2H3/b21-3+,22-4-/t23-,24-,29-,30-,31+,32-,33+,34+,35-,36-,37-,39+,40+/m0/s1.

What are the key properties of (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one?

(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one has a molecular weight of 612.82 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one is sourced from PubChem (CID 86302606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).