(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

C33H48N2O3 — CID 162827200

IUPAC(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@]13CC[C@H]([C@@](N)(CCO)[C@H]1C#CC2)[C@@](C)(C1CCCC1)O3
InChIInChI=1S/C33H48N2O3/c1-31(25-9-3-4-10-25)29-13-14-33(38-31)26-11-5-7-22(17-26)18-28-23(19-27(37)20-24(28)21-35-2)8-6-12-30(33)32(29,34)15-16-36/h19-20,22,25-26,29-30,35-37H,3-5,7-11,13-18,21,34H2,1-2H3/t22-,26+,29-,30+,31+,32-,33+/m0/s1
InChIKeyOBAUOMVEWOISGG-VPDCYKEWSA-N
MW520.76 g/mol
LogP4.84
Rot. Bonds5

About (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 162827200) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

Compound Name(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
PubChem CID162827200
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@]13CC[C@H]([C@@](N)(CCO)[C@H]1C#CC2)[C@@](C)(C1CCCC1)O3
InChIInChI=1S/C33H48N2O3/c1-31(25-9-3-4-10-25)29-13-14-33(38-31)26-11-5-7-22(17-26)18-28-23(19-27(37)20-24(28)21-35-2)8-6-12-30(33)32(29,34)15-16-36/h19-20,22,25-26,29-30,35-37H,3-5,7-11,13-18,21,34H2,1-2H3/t22-,26+,29-,30+,31+,32-,33+/m0/s1
InChIKeyOBAUOMVEWOISGG-VPDCYKEWSA-N
XLogP4.84
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The IUPAC name of (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (CID 162827200) is (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.
What is the SMILES notation for (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The canonical SMILES for (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is CNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@]13CC[C@H]([C@@](N)(CCO)[C@H]1C#CC2)[C@@](C)(C1CCCC1)O3.
What is the InChIKey of (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The InChIKey is OBAUOMVEWOISGG-VPDCYKEWSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-31(25-9-3-4-10-25)29-13-14-33(38-31)26-11-5-7-22(17-26)18-28-23(19-27(37)20-24(28)21-35-2)8-6-12-30(33)32(29,34)15-16-36/h19-20,22,25-26,29-30,35-37H,3-5,7-11,13-18,21,34H2,1-2H3/t22-,26+,29-,30+,31+,32-,33+/m0/s1.
What are the key properties of (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
(1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 520.76 g/mol, XLogP of 4.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,17R,18S,19R,20R)-18-amino-20-cyclopentyl-18-(2-hydroxyethyl)-20-methyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 162827200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).