(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

C29H39NO3 — CID 162826247

IUPAC(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
SMILESCC1(C)O[C@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@@](N)(CCO)[C@@H]1C4
InChIInChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3/t20-,21+,23-,24+,25-,26+,28-,29+/m0/s1
InChIKeyMPGAEWDHGTYKQH-OMSICVFRSA-N
MW449.64 g/mol
LogP4.20
Rot. Bonds2

About (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

(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 (PubChem CID 162826247) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162826247
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(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
SMILESCC1(C)O[C@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@@](N)(CCO)[C@@H]1C4
InChIInChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3/t20-,21+,23-,24+,25-,26+,28-,29+/m0/s1
InChIKeyMPGAEWDHGTYKQH-OMSICVFRSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(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
1-Amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824600
(1R,2S,13S,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824601
(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824602
18-Amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162824635
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162824636
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
18-Amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@@](N)(CCO)[C@@H]1C4.
What is the InChIKey of (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?
The InChIKey is MPGAEWDHGTYKQH-OMSICVFRSA-N. The full InChI is InChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3/t20-,21+,23-,24+,25-,26+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.64 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162826247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).