(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride

C84H120BClN10O13 — CID 161357304

About (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride

(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride (PubChem CID 161357304) has the molecular formula C84H120BClN10O13 and a molecular weight of 1524.21 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride
• PubChem CID: 161357304
• Molecular Formula: C84H120BClN10O13
• Molecular Weight: 1524.21 g/mol
• Exact Mass: 1522.88
• IUPAC Name: (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride
• SMILES: CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc4c3cnn4C)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)C(CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.Cl.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
• InChI: InChI=1S/C70H100N8O11.C14H19BN2O2.ClH/c1-18-44(9)51-39-57(79)55-32-25-33-78(55)67(85)56(37-47-28-23-29-48(35-47)50-30-24-31-54-52(50)40-71-77(54)17)73(13)66(84)53(36-46-26-21-20-22-27-46)72-63(81)60(43(7)8)75(15)68(86)61(45(10)19-2)89-69(87)62(70(11,12)88)76(16)64(82)49(34-41(3)4)38-58(80)59(42(5)6)74(14)65(51)83;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;/h20-24,26-31,35,40-45,49,51,53,55-56,59-62,88H,18-19,25,32-34,36-39H2,1-17H3,(H,72,81);6-9H,1-5H3;1H/t44?,45?,49?,51-,53-,55-,56-,59-,60-,61+,62+;;/m0../s1
• InChIKey: ISGNRUABNXYNTF-DGXWGYEISA-N
• XLogP: 10.40
• TPSA: 265.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.21
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride?

The IUPAC name of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride (CID 161357304) is (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride.

What is the SMILES notation for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride?

The canonical SMILES for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride is CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc4c3cnn4C)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)C(CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.Cl.Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.

What is the InChIKey of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride?

The InChIKey is ISGNRUABNXYNTF-DGXWGYEISA-N. The full InChI is InChI=1S/C70H100N8O11.C14H19BN2O2.ClH/c1-18-44(9)51-39-57(79)55-32-25-33-78(55)67(85)56(37-47-28-23-29-48(35-47)50-30-24-31-54-52(50)40-71-77(54)17)73(13)66(84)53(36-46-26-21-20-22-27-46)72-63(81)60(43(7)8)75(15)68(86)61(45(10)19-2)89-69(87)62(70(11,12)88)76(16)64(82)49(34-41(3)4)38-58(80)59(42(5)6)74(14)65(51)83;1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5;/h20-24,26-31,35,40-45,49,51,53,55-56,59-62,88H,18-19,25,32-34,36-39H2,1-17H3,(H,72,81);6-9H,1-5H3;1H/t44?,45?,49?,51-,53-,55-,56-,59-,60-,61+,62+;;/m0../s1.

What are the key properties of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride?

(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride has a molecular weight of 1524.21 g/mol, XLogP of 10.40, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride is sourced from PubChem (CID 161357304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).