(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

C41H58O13 — CID 73357298

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1C[C@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H](CO)[C@@H](O)C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C41H58O13/c1-18-11-22-5-7-26-19(2)12-24(45-26)9-10-41-16-31-37(53-41)38-39(50-31)40(54-41)36-27(49-38)8-6-23(47-36)13-33(44)52-35-21(4)34-29(14-25(43)32(17-42)51-34)48-30(35)15-28(46-22)20(18)3/h18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3/t18-,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31+,32+,34+,35-,36+,37+,38+,39-,40+,41-/m1/s1
InChIKeyUVQOEEKKDCZYAG-VDIGISLHSA-N
MW758.90 g/mol
LogP3.20
Rot. Bonds1

About (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (PubChem CID 73357298) has the molecular formula C41H58O13 and a molecular weight of 758.90 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.

Molecular Properties

Compound Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
PubChem CID73357298
Molecular FormulaC41H58O13
Molecular Weight758.90 g/mol
Exact Mass758.39
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1C[C@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H](CO)[C@@H](O)C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C41H58O13/c1-18-11-22-5-7-26-19(2)12-24(45-26)9-10-41-16-31-37(53-41)38-39(50-31)40(54-41)36-27(49-38)8-6-23(47-36)13-33(44)52-35-21(4)34-29(14-25(43)32(17-42)51-34)48-30(35)15-28(46-22)20(18)3/h18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3/t18-,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31+,32+,34+,35-,36+,37+,38+,39-,40+,41-/m1/s1
InChIKeyUVQOEEKKDCZYAG-VDIGISLHSA-N
XLogP3.20
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (CID 73357298) is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.
What is the SMILES notation for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The canonical SMILES for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is C=C1C[C@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H](CO)[C@@H](O)C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The InChIKey is UVQOEEKKDCZYAG-VDIGISLHSA-N. The full InChI is InChI=1S/C41H58O13/c1-18-11-22-5-7-26-19(2)12-24(45-26)9-10-41-16-31-37(53-41)38-39(50-31)40(54-41)36-27(49-38)8-6-23(47-36)13-33(44)52-35-21(4)34-29(14-25(43)32(17-42)51-34)48-30(35)15-28(46-22)20(18)3/h18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3/t18-,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31+,32+,34+,35-,36+,37+,38+,39-,40+,41-/m1/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one has a molecular weight of 758.90 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is sourced from PubChem (CID 73357298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).