(9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione

C73H86N4O8 — CID 163179597

About (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione

(9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione (PubChem CID 163179597) has the molecular formula C73H86N4O8 and a molecular weight of 1147.51 g/mol. Its IUPAC name is (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione.

Molecular Properties

• Compound Name: (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione
• PubChem CID: 163179597
• Molecular Formula: C73H86N4O8
• Molecular Weight: 1147.51 g/mol
• Exact Mass: 1146.64
• IUPAC Name: (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione
• SMILES: COc1cc2c(cc1O)[C@H](c1ccccc1)C#C[C@@H]1C[C@@H]3CC4=CCNC(=C4)Nc4ccc5ccc(c(O)c5c4)C[C@H](O)CNC[C@@H](C)c4c[nH]c(c4)[C@@]45CCCC[C@H]4C#CC4(CCCCC4)CCC[C@H]([C@H](C3)C[C@@H]1C(=O)[C@H](O)C(=O)CC2)[C@H]5O
• InChI: InChI=1S/C73H86N4O8/c1-45-42-74-44-57(78)36-52-17-16-49-18-21-56(40-62(49)68(52)81)77-67-35-46(25-31-75-67)32-47-33-50-19-22-58(48-12-5-3-6-13-48)60-41-64(80)65(85-2)38-51(60)20-23-63(79)70(83)69(82)61(50)37-53(34-47)59-15-11-28-72(26-8-4-9-27-72)30-24-55-14-7-10-29-73(55,71(59)84)66-39-54(45)43-76-66/h3,5-6,12-13,16-18,21,25,35,38-41,43,45,47,50,53,55,57-59,61,70-71,74-78,80-81,83-84H,4,7-11,14-15,20,23,26-29,31-34,36-37,42,44H2,1-2H3/t45-,47+,50-,53-,55+,57+,58+,59-,61+,70-,71-,73-/m1/s1
• InChIKey: YOTZRWRHCLOIKR-RPWPXWMESA-N
• XLogP: 11.54
• TPSA: 196.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.51
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione?

The IUPAC name of (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione (CID 163179597) is (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione.

What is the SMILES notation for (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione?

The canonical SMILES for (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione is COc1cc2c(cc1O)[C@H](c1ccccc1)C#C[C@@H]1C[C@@H]3CC4=CCNC(=C4)Nc4ccc5ccc(c(O)c5c4)C[C@H](O)CNC[C@@H](C)c4c[nH]c(c4)[C@@]45CCCC[C@H]4C#CC4(CCCCC4)CCC[C@H]([C@H](C3)C[C@@H]1C(=O)[C@H](O)C(=O)CC2)[C@H]5O.

What is the InChIKey of (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione?

The InChIKey is YOTZRWRHCLOIKR-RPWPXWMESA-N. The full InChI is InChI=1S/C73H86N4O8/c1-45-42-74-44-57(78)36-52-17-16-49-18-21-56(40-62(49)68(52)81)77-67-35-46(25-31-75-67)32-47-33-50-19-22-58(48-12-5-3-6-13-48)60-41-64(80)65(85-2)38-51(60)20-23-63(79)70(83)69(82)61(50)37-53(34-47)59-15-11-28-72(26-8-4-9-27-72)30-24-55-14-7-10-29-73(55,71(59)84)66-39-54(45)43-76-66/h3,5-6,12-13,16-18,21,25,35,38-41,43,45,47,50,53,55,57-59,61,70-71,74-78,80-81,83-84H,4,7-11,14-15,20,23,26-29,31-34,36-37,42,44H2,1-2H3/t45-,47+,50-,53-,55+,57+,58+,59-,61+,70-,71-,73-/m1/s1.

What are the key properties of (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione?

(9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione has a molecular weight of 1147.51 g/mol, XLogP of 11.54, 2 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R,14R,24R,26S,28R,29R,36S,41R,46S,50S,62R)-17,24,50,60,62-pentahydroxy-18-methoxy-46-methyl-14-phenylspiro[2,4,43,48-tetrazadecacyclo[50.5.3.13,7.19,28.129,41.142,45.011,26.015,20.036,41.055,59]tetrahexaconta-1(58),3(64),6,15,17,19,42(61),44,52(60),53,55(59),56-dodecaen-12,34-diyne-33,1'-cyclohexane]-23,25-dione is sourced from PubChem (CID 163179597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).