(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38S,40R,41S)-22-hydroxy-23-(2-methoxyethyl)-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

C43H62O13 — CID 73354223

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-(2-methoxyethyl)-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](CCOC)[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/C43H62O13/c1-20-14-24-6-8-28-21(2)15-26(47-28)10-12-43-19-34-39(55-43)40-41(53-34)42(56-43)38-30(52-40)9-7-25(49-38)16-35(45)54-37-23(4)36-32(17-27(44)29(51-36)11-13-46-5)50-33(37)18-31(48-24)22(20)3/h20,23-34,36-42,44H,2-3,6-19H2,1,4-5H3/t20-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,36+,37-,38+,39+,40+,41-,42+,43-/m1/s1
InChIKeyOZAPEHBEGQSUQB-OBHKRKKNSA-N
MW786.96 g/mol
LogP4.24
Rot. Bonds3

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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 73354223) has the molecular formula C43H62O13 and a molecular weight of 786.96 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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 CID73354223
Molecular FormulaC43H62O13
Molecular Weight786.96 g/mol
Exact Mass786.42
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-(2-methoxyethyl)-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](CCOC)[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/C43H62O13/c1-20-14-24-6-8-28-21(2)15-26(47-28)10-12-43-19-34-39(55-43)40-41(53-34)42(56-43)38-30(52-40)9-7-25(49-38)16-35(45)54-37-23(4)36-32(17-27(44)29(51-36)11-13-46-5)50-33(37)18-31(48-24)22(20)3/h20,23-34,36-42,44H,2-3,6-19H2,1,4-5H3/t20-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,36+,37-,38+,39+,40+,41-,42+,43-/m1/s1
InChIKeyOZAPEHBEGQSUQB-OBHKRKKNSA-N
XLogP4.24
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-(2-methoxyethyl)-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

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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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 73354223) 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-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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](CCOC)[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-(2-methoxyethyl)-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 OZAPEHBEGQSUQB-OBHKRKKNSA-N. The full InChI is InChI=1S/C43H62O13/c1-20-14-24-6-8-28-21(2)15-26(47-28)10-12-43-19-34-39(55-43)40-41(53-34)42(56-43)38-30(52-40)9-7-25(49-38)16-35(45)54-37-23(4)36-32(17-27(44)29(51-36)11-13-46-5)50-33(37)18-31(48-24)22(20)3/h20,23-34,36-42,44H,2-3,6-19H2,1,4-5H3/t20-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,36+,37-,38+,39+,40+,41-,42+,43-/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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 786.96 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 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-(2-methoxyethyl)-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 73354223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).