(2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine

C98H112N8O7 — CID 159094021

About (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine

(2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine (PubChem CID 159094021) has the molecular formula C98H112N8O7 and a molecular weight of 1514.02 g/mol. Its IUPAC name is (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine
• PubChem CID: 159094021
• Molecular Formula: C98H112N8O7
• Molecular Weight: 1514.02 g/mol
• Exact Mass: 1512.87
• IUPAC Name: (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine
• SMILES: C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC(N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccccc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CC(N)C5)[C@H](O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1
• InChI: InChI=1S/C33H37N3O.C33H38N2O4.C32H37N3O2/c1-30-6-4-22-11-27-25-13-26(25)28(36-17-24(34)18-36)15-31(27)7-8-33(22,37-31)29(30)12-23-14-32(23,30)21-3-2-19-5-9-35-16-20(19)10-21;1-30-9-8-21-13-24-27(36)28(37)26(35-16-23(34)17-35)29(38)33(24)11-10-32(21,39-33)25(30)14-22-15-31(22,30)20-7-6-18-4-2-3-5-19(18)12-20;1-29-8-6-23-13-22-4-5-26(35-17-25(33)18-35)28(36)32(22)10-9-31(23,37-32)27(29)14-24-15-30(24,29)21-3-2-19-7-11-34-16-20(19)12-21/h2-5,9-11,16,23-26,28-29H,6-8,12-15,17-18,34H2,1H3;2-8,12-13,22-23,25-29,36-38H,9-11,14-17,34H2,1H3;2-3,6-7,11-13,16,24-28,36H,4-5,8-10,14-15,17-18,33H2,1H3/t23-,25-,26+,28-,29+,30-,31+,32-,33?;22-,25+,26+,27?,28?,29?,30-,31-,32?,33-;24-,26+,27+,28-,29-,30-,31?,32-/m000/s1
• InChIKey: KCKVRABFKYGFDS-VYGGOAFNSA-N
• XLogP: 12.16
• TPSA: 222.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.02
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine?

The IUPAC name of (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine (CID 159094021) is (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine.

What is the SMILES notation for (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine?

The canonical SMILES for (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine is C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC(N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccccc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CC(N)C5)[C@H](O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.C[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.

What is the InChIKey of (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine?

The InChIKey is KCKVRABFKYGFDS-VYGGOAFNSA-N. The full InChI is InChI=1S/C33H37N3O.C33H38N2O4.C32H37N3O2/c1-30-6-4-22-11-27-25-13-26(25)28(36-17-24(34)18-36)15-31(27)7-8-33(22,37-31)29(30)12-23-14-32(23,30)21-3-2-19-5-9-35-16-20(19)10-21;1-30-9-8-21-13-24-27(36)28(37)26(35-16-23(34)17-35)29(38)33(24)11-10-32(21,39-33)25(30)14-22-15-31(22,30)20-7-6-18-4-2-3-5-19(18)12-20;1-29-8-6-23-13-22-4-5-26(35-17-25(33)18-35)28(36)32(22)10-9-31(23,37-32)27(29)14-24-15-30(24,29)21-3-2-19-7-11-34-16-20(19)12-21/h2-5,9-11,16,23-26,28-29H,6-8,12-15,17-18,34H2,1H3;2-8,12-13,22-23,25-29,36-38H,9-11,14-17,34H2,1H3;2-3,6-7,11-13,16,24-28,36H,4-5,8-10,14-15,17-18,33H2,1H3/t23-,25-,26+,28-,29+,30-,31+,32-,33?;22-,25+,26+,27?,28?,29?,30-,31-,32?,33-;24-,26+,27+,28-,29-,30-,31?,32-/m000/s1.

What are the key properties of (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine?

(2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine has a molecular weight of 1514.02 g/mol, XLogP of 12.16, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine is sourced from PubChem (CID 159094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).