(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol

C31H44N2O3 — CID 162823919

IUPAC(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol
SMILESCNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13C[C@@H]4CCCC(C)(O1)[C@H]4[C@@](N)(CCO)[C@H]3C#CC2
InChIInChI=1S/C31H44N2O3/c1-29-11-5-8-22-18-31(36-29)24-9-3-6-20(14-24)15-26-21(16-25(35)17-23(26)19-33-2)7-4-10-27(31)30(32,12-13-34)28(22)29/h16-17,20,22,24,27-28,33-35H,3,5-9,11-15,18-19,32H2,1-2H3/t20-,22+,24+,27-,28+,29?,30-,31-/m1/s1
InChIKeyAQHZMTKLVCXMHI-SMMZJWRNSA-N
MW492.70 g/mol
LogP4.06
Rot. Bonds4

About (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol

(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 162823919) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

Compound Name(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol
PubChem CID162823919
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol
SMILESCNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13C[C@@H]4CCCC(C)(O1)[C@H]4[C@@](N)(CCO)[C@H]3C#CC2
InChIInChI=1S/C31H44N2O3/c1-29-11-5-8-22-18-31(36-29)24-9-3-6-20(14-24)15-26-21(16-25(35)17-23(26)19-33-2)7-4-10-27(31)30(32,12-13-34)28(22)29/h16-17,20,22,24,27-28,33-35H,3,5-9,11-15,18-19,32H2,1-2H3/t20-,22+,24+,27-,28+,29?,30-,31-/m1/s1
InChIKeyAQHZMTKLVCXMHI-SMMZJWRNSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol with MolForge

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Related Compounds

18-Amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol
CID 162823917
(1R,2S,6S,17S,18S,19R,20R,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol
CID 162823918
18-Amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824661
(1R,2R,4R,6R,17S,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824662
(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824663
26-Amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826246
(1S,3R,6S,7R,11S,22S,23R,26R)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826247
(1R,3S,6R,7R,11R,22S,23R,26R)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826248
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 162827198
(1R,2S,6S,17R,18S,19S,20S)-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 162827199
(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
18-Amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162830259

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol?
The IUPAC name of (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol (CID 162823919) is (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol.
What is the SMILES notation for (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol?
The canonical SMILES for (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol is CNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13C[C@@H]4CCCC(C)(O1)[C@H]4[C@@](N)(CCO)[C@H]3C#CC2.
What is the InChIKey of (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol?
The InChIKey is AQHZMTKLVCXMHI-SMMZJWRNSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-29-11-5-8-22-18-31(36-29)24-9-3-6-20(14-24)15-26-21(16-25(35)17-23(26)19-33-2)7-4-10-27(31)30(32,12-13-34)28(22)29/h16-17,20,22,24,27-28,33-35H,3,5-9,11-15,18-19,32H2,1-2H3/t20-,22+,24+,27-,28+,29?,30-,31-/m1/s1.
What are the key properties of (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol?
(1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 492.70 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,17R,18S,19R,20S,24R)-18-amino-18-(2-hydroxyethyl)-24-methyl-9-(methylaminomethyl)-25-oxahexacyclo[18.5.1.12,6.01,17.08,13.019,24]heptacosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 162823919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).