(9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione

C82H96N4O10 — CID 163140332

About (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione

(9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione (PubChem CID 163140332) has the molecular formula C82H96N4O10 and a molecular weight of 1297.69 g/mol. Its IUPAC name is (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione.

Molecular Properties

• Compound Name: (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
• PubChem CID: 163140332
• Molecular Formula: C82H96N4O10
• Molecular Weight: 1297.69 g/mol
• Exact Mass: 1296.71
• IUPAC Name: (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
• SMILES: CCC[C@@H]1[C@H]2C[C@@H](CC3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)C[C@H](O)CNC[C@H](C)c3c[nH]c(c3)C[C@H]1O)C[C@@H]1C#C[C@H](c3ccccc3[C@@H]3CC[C@@H](Cc4cccc(O)c4CO)[C@H](C)C3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]1C2
• InChI: InChI=1S/C82H96N4O10/c1-5-12-66-60-33-52(30-51-27-28-84-79(34-51)86-73-42-71-57(36-61(73)31-50-13-7-6-8-14-50)21-22-59(80(71)93)38-64(88)46-83-44-49(3)62-37-63(85-45-62)41-76(66)91)32-56-23-25-68(69-43-77(92)78(96-4)40-58(69)24-26-75(90)82(95)81(94)70(56)39-60)67-17-10-9-16-65(67)55-20-19-53(48(2)29-55)35-54-15-11-18-74(89)72(54)47-87/h6-11,13-18,21-22,27,34,36-37,40,42-43,45,48-49,52-53,55-56,60,64,66,68,70,76,82-89,91-93,95H,5,12,19-20,24,26,28-33,35,38-39,41,44,46-47H2,1-4H3/t48-,49+,52+,53+,55-,56+,60+,64+,66-,68-,70+,76-,82+/m1/s1
• InChIKey: JNVQMOTYRIWKBV-AZYJYYSDSA-N
• XLogP: 12.87
• TPSA: 236.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.69
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?

The IUPAC name of (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione (CID 163140332) is (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione.

What is the SMILES notation for (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?

The canonical SMILES for (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione is CCC[C@@H]1[C@H]2C[C@@H](CC3=CCNC(=C3)Nc3cc4c(O)c(ccc4cc3Cc3ccccc3)C[C@H](O)CNC[C@H](C)c3c[nH]c(c3)C[C@H]1O)C[C@@H]1C#C[C@H](c3ccccc3[C@@H]3CC[C@@H](Cc4cccc(O)c4CO)[C@H](C)C3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]1C2.

What is the InChIKey of (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?

The InChIKey is JNVQMOTYRIWKBV-AZYJYYSDSA-N. The full InChI is InChI=1S/C82H96N4O10/c1-5-12-66-60-33-52(30-51-27-28-84-79(34-51)86-73-42-71-57(36-61(73)31-50-13-7-6-8-14-50)21-22-59(80(71)93)38-64(88)46-83-44-49(3)62-37-63(85-45-62)41-76(66)91)32-56-23-25-68(69-43-77(92)78(96-4)40-58(69)24-26-75(90)82(95)81(94)70(56)39-60)67-17-10-9-16-65(67)55-20-19-53(48(2)29-55)35-54-15-11-18-74(89)72(54)47-87/h6-11,13-18,21-22,27,34,36-37,40,42-43,45,48-49,52-53,55-56,60,64,66,68,70,76,82-89,91-93,95H,5,12,19-20,24,26,28-33,35,38-39,41,44,46-47H2,1-4H3/t48-,49+,52+,53+,55-,56+,60+,64+,66-,68-,70+,76-,82+/m1/s1.

What are the key properties of (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?

(9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione has a molecular weight of 1297.69 g/mol, XLogP of 12.87, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S,14S,24S,26S,28S,29R,30R,36R,40S)-47-benzyl-17,24,30,40,50-pentahydroxy-14-[2-[(1R,3R,4S)-4-[[3-hydroxy-2-(hydroxymethyl)phenyl]methyl]-3-methylcyclohexyl]phenyl]-18-methoxy-36-methyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163140332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).