(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone — IUPAC name, SMILES, InChIKey & properties

Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 174197036) has the molecular formula C71H99N11O14 and a molecular weight of 1330.64 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID	174197036
Molecular Formula	C71H99N11O14
Molecular Weight	1330.64 g/mol
Exact Mass	1329.74
IUPAC Name	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCOCc1cn(CCCCn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)nn1
InChI	InChI=1S/C71H99N11O14/c1-42-17-11-10-12-18-43(2)33-46(5)62(84)64(91-9)63(85)47(6)34-44(3)55(83)38-58(94-69(88)54-19-13-14-29-81(54)68(87)65(86)71(89)48(7)21-25-52(96-71)24-20-42)45(4)35-49-22-26-57(59(36-49)90-8)93-32-31-92-40-51-39-80(79-77-51)28-15-16-30-82-67-60(66(72)74-41-75-67)61(78-82)50-23-27-56-53(37-50)76-70(73)95-56/h10-12,17-18,23,27,34,37,39,41,43-46,48-49,52,54,57-59,63-64,85,89H,13-16,19-22,24-26,28-33,35-36,38,40H2,1-9H3,(H2,73,76)(H2,72,74,75)/b11-10-,18-12-,42-17-,47-34-/t43-,44-,45-,46-,48-,49+,52-,54+,57-,58+,59-,63-,64+,71-/m1/s1
InChIKey	OEAIUUORIOXJBM-DDTNQNHUSA-N
XLogP	8.98
TPSA	336.81 Å²
H-Bond Donors	4
H-Bond Acceptors	24
Rotatable Bonds	17
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.64
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 174197036) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCOCc1cn(CCCCn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)nn1.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is OEAIUUORIOXJBM-DDTNQNHUSA-N. The full InChI is InChI=1S/C71H99N11O14/c1-42-17-11-10-12-18-43(2)33-46(5)62(84)64(91-9)63(85)47(6)34-44(3)55(83)38-58(94-69(88)54-19-13-14-29-81(54)68(87)65(86)71(89)48(7)21-25-52(96-71)24-20-42)45(4)35-49-22-26-57(59(36-49)90-8)93-32-31-92-40-51-39-80(79-77-51)28-15-16-30-82-67-60(66(72)74-41-75-67)61(78-82)50-23-27-56-53(37-50)76-70(73)95-56/h10-12,17-18,23,27,34,37,39,41,43-46,48-49,52,54,57-59,63-64,85,89H,13-16,19-22,24-26,28-33,35-36,38,40H2,1-9H3,(H2,73,76)(H2,72,74,75)/b11-10-,18-12-,42-17-,47-34-/t43-,44-,45-,46-,48-,49+,52-,54+,57-,58+,59-,63-,64+,71-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[[1-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 174197036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).