(2R,4S,6S,7S,14R,15S,17R)-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-14-ol

C33H39N3O2 — CID 140929705

IUPAC(2R,4S,6S,7S,14R,15S,17R)-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-14-ol
SMILESC[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5CC[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1
InChIInChI=1S/C33H39N3O2/c1-30-7-4-23-13-24-14-28(37)27(36-11-6-26(34)19-36)17-31(24)8-9-33(23,38-31)29(30)15-25-16-32(25,30)22-3-2-20-5-10-35-18-21(20)12-22/h2-5,10,12-13,18,25-29,37H,6-9,11,14-17,19,34H2,1H3/t25-,26+,27-,28+,29+,30-,31+,32-,33?/m0/s1
InChIKeyNNYCGHWPUHBNGS-TZYZPTMASA-N
MW509.69 g/mol
LogP4.63
Rot. Bonds2

About (2R,4S,6S,7S,14R,15S,17R)-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-14-ol

(2R,4S,6S,7S,14R,15S,17R)-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-14-ol (PubChem CID 140929705) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2R,4S,6S,7S,14R,15S,17R)-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-14-ol.

Molecular Properties

Compound Name(2R,4S,6S,7S,14R,15S,17R)-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-14-ol
PubChem CID140929705
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name(2R,4S,6S,7S,14R,15S,17R)-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-14-ol
SMILESC[C@]12CC=C3C=C4C[C@@H](O)[C@@H](N5CC[C@@H](N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@H]1C[C@]12c1ccc2ccncc2c1
InChIInChI=1S/C33H39N3O2/c1-30-7-4-23-13-24-14-28(37)27(36-11-6-26(34)19-36)17-31(24)8-9-33(23,38-31)29(30)15-25-16-32(25,30)22-3-2-20-5-10-35-18-21(20)12-22/h2-5,10,12-13,18,25-29,37H,6-9,11,14-17,19,34H2,1H3/t25-,26+,27-,28+,29+,30-,31+,32-,33?/m0/s1
InChIKeyNNYCGHWPUHBNGS-TZYZPTMASA-N
XLogP4.63
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S,6S,7S,14R,15S,17R)-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-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7S,14R,15S,17R)-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-14-ol?
The IUPAC name of (2R,4S,6S,7S,14R,15S,17R)-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-14-ol (CID 140929705) is (2R,4S,6S,7S,14R,15S,17R)-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-14-ol.
What is the SMILES notation for (2R,4S,6S,7S,14R,15S,17R)-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-14-ol?
The canonical SMILES for (2R,4S,6S,7S,14R,15S,17R)-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-14-ol is C[C@]12CC=C3C=C4C[C@@H](O)[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,14R,15S,17R)-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-14-ol?
The InChIKey is NNYCGHWPUHBNGS-TZYZPTMASA-N. The full InChI is InChI=1S/C33H39N3O2/c1-30-7-4-23-13-24-14-28(37)27(36-11-6-26(34)19-36)17-31(24)8-9-33(23,38-31)29(30)15-25-16-32(25,30)22-3-2-20-5-10-35-18-21(20)12-22/h2-5,10,12-13,18,25-29,37H,6-9,11,14-17,19,34H2,1H3/t25-,26+,27-,28+,29+,30-,31+,32-,33?/m0/s1.
What are the key properties of (2R,4S,6S,7S,14R,15S,17R)-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-14-ol?
(2R,4S,6S,7S,14R,15S,17R)-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-14-ol has a molecular weight of 509.69 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S,7S,14R,15S,17R)-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-14-ol is sourced from PubChem (CID 140929705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).