(2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine

C100H117N9O7 — CID 160634002

About (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine

(2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine (PubChem CID 160634002) has the molecular formula C100H117N9O7 and a molecular weight of 1557.09 g/mol. Its IUPAC name is (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine
• PubChem CID: 160634002
• Molecular Formula: C100H117N9O7
• Molecular Weight: 1557.09 g/mol
• Exact Mass: 1555.91
• IUPAC Name: (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine
• SMILES: C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC[C@@H](N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CC[C@@H](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[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1
• InChI: InChI=1S/C34H39N3O.C33H39N3O4.C33H39N3O2/c1-31-7-4-23-13-28-26-15-27(26)29(37-11-6-25(35)19-37)17-32(28)8-9-34(23,38-32)30(31)14-24-16-33(24,31)22-3-2-20-5-10-36-18-21(20)12-22;1-30-7-4-21-13-24-27(37)28(38)26(36-11-6-23(34)17-36)29(39)33(24)9-8-32(21,40-33)25(30)14-22-15-31(22,30)20-3-2-18-5-10-35-16-19(18)12-20;1-30-9-6-24-15-23-4-5-27(36-13-8-26(34)19-36)29(37)33(23)11-10-32(24,38-33)28(30)16-25-17-31(25,30)22-3-2-20-7-12-35-18-21(20)14-22/h2-5,10,12-13,18,24-27,29-30H,6-9,11,14-17,19,35H2,1H3;2-5,10,12-13,16,22-23,25-29,37-39H,6-9,11,14-15,17,34H2,1H3;2-3,6-7,12,14-15,18,25-29,37H,4-5,8-11,13,16-17,19,34H2,1H3/t24-,25+,26-,27+,29-,30+,31-,32+,33-,34?;22-,23+,25+,26+,27?,28?,29?,30-,31-,32?,33-;25-,26+,27+,28+,29-,30-,31-,32?,33-/m000/s1
• InChIKey: RIHHSBPDOAGDPD-KLASIEDXSA-N
• XLogP: 12.73
• TPSA: 235.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.09
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine?

The IUPAC name of (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine (CID 160634002) is (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine.

What is the SMILES notation for (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine?

The canonical SMILES for (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine is C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC[C@@H](N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.C[C@]12CC=C3C=C4CC[C@@H](N5CC[C@@H](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[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1.

What is the InChIKey of (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine?

The InChIKey is RIHHSBPDOAGDPD-KLASIEDXSA-N. The full InChI is InChI=1S/C34H39N3O.C33H39N3O4.C33H39N3O2/c1-31-7-4-23-13-28-26-15-27(26)29(37-11-6-25(35)19-37)17-32(28)8-9-34(23,38-32)30(31)14-24-16-33(24,31)22-3-2-20-5-10-36-18-21(20)12-22;1-30-7-4-21-13-24-27(37)28(38)26(36-11-6-23(34)17-36)29(39)33(24)9-8-32(21,40-33)25(30)14-22-15-31(22,30)20-3-2-18-5-10-35-16-19(18)12-20;1-30-9-6-24-15-23-4-5-27(36-13-8-26(34)19-36)29(37)33(23)11-10-32(24,38-33)28(30)16-25-17-31(25,30)22-3-2-20-7-12-35-18-21(20)14-22/h2-5,10,12-13,18,24-27,29-30H,6-9,11,14-17,19,35H2,1H3;2-5,10,12-13,16,22-23,25-29,37-39H,6-9,11,14-15,17,34H2,1H3;2-3,6-7,12,14-15,18,25-29,37H,4-5,8-11,13,16-17,19,34H2,1H3/t24-,25+,26-,27+,29-,30+,31-,32+,33-,34?;22-,23+,25+,26+,27?,28?,29?,30-,31-,32?,33-;25-,26+,27+,28+,29-,30-,31-,32?,33-/m000/s1.

What are the key properties of (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine?

(2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine has a molecular weight of 1557.09 g/mol, XLogP of 12.73, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-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;(3R)-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]pyrrolidin-3-amine is sourced from PubChem (CID 160634002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).