(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid

C56H82O6 — CID 162841719

IUPAC(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid
SMILESCOCCc1ccc(C[C@@H]2O[C@@]3(O)C[C@@H]4CC[C@@H]5C[C@@]67CC[C@@H](CCC8CCCCC8)CC#C[C@@]8(CC[C@]2([C@@H]3C)[C@]4(CO)[C@]58C)[C@@]6(C)CC[C@]2(C)CC[C@@](C)(C(=O)O)C[C@H]27)cc1
InChIInChI=1S/C56H82O6/c1-38-54-31-30-53-24-10-13-40(15-14-39-11-8-7-9-12-39)22-25-52(45-36-49(3,47(58)59)27-26-48(45,2)28-29-50(52,53)4)34-43-20-21-44(55(54,37-57)51(43,53)5)35-56(38,60)62-46(54)33-42-18-16-41(17-19-42)23-32-61-6/h16-19,38-40,43-46,57,60H,7-9,11-15,20-23,25-37H2,1-6H3,(H,58,59)/t38-,40+,43+,44-,45+,46-,48-,49+,50-,51+,52+,53+,54+,55-,56-/m0/s1
InChIKeyBAPOTXZLTSNUTH-QYBGWDSPSA-N
MW851.27 g/mol
LogP11.57
Rot. Bonds10

About (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid

(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid (PubChem CID 162841719) has the molecular formula C56H82O6 and a molecular weight of 851.27 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid
PubChem CID162841719
Molecular FormulaC56H82O6
Molecular Weight851.27 g/mol
Exact Mass850.61
IUPAC Name(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid
SMILESCOCCc1ccc(C[C@@H]2O[C@@]3(O)C[C@@H]4CC[C@@H]5C[C@@]67CC[C@@H](CCC8CCCCC8)CC#C[C@@]8(CC[C@]2([C@@H]3C)[C@]4(CO)[C@]58C)[C@@]6(C)CC[C@]2(C)CC[C@@](C)(C(=O)O)C[C@H]27)cc1
InChIInChI=1S/C56H82O6/c1-38-54-31-30-53-24-10-13-40(15-14-39-11-8-7-9-12-39)22-25-52(45-36-49(3,47(58)59)27-26-48(45,2)28-29-50(52,53)4)34-43-20-21-44(55(54,37-57)51(43,53)5)35-56(38,60)62-46(54)33-42-18-16-41(17-19-42)23-32-61-6/h16-19,38-40,43-46,57,60H,7-9,11-15,20-23,25-37H2,1-6H3,(H,58,59)/t38-,40+,43+,44-,45+,46-,48-,49+,50-,51+,52+,53+,54+,55-,56-/m0/s1
InChIKeyBAPOTXZLTSNUTH-QYBGWDSPSA-N
XLogP11.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.27
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid (CID 162841719) is (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid is COCCc1ccc(C[C@@H]2O[C@@]3(O)C[C@@H]4CC[C@@H]5C[C@@]67CC[C@@H](CCC8CCCCC8)CC#C[C@@]8(CC[C@]2([C@@H]3C)[C@]4(CO)[C@]58C)[C@@]6(C)CC[C@]2(C)CC[C@@](C)(C(=O)O)C[C@H]27)cc1.
What is the InChIKey of (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid?
The InChIKey is BAPOTXZLTSNUTH-QYBGWDSPSA-N. The full InChI is InChI=1S/C56H82O6/c1-38-54-31-30-53-24-10-13-40(15-14-39-11-8-7-9-12-39)22-25-52(45-36-49(3,47(58)59)27-26-48(45,2)28-29-50(52,53)4)34-43-20-21-44(55(54,37-57)51(43,53)5)35-56(38,60)62-46(54)33-42-18-16-41(17-19-42)23-32-61-6/h16-19,38-40,43-46,57,60H,7-9,11-15,20-23,25-37H2,1-6H3,(H,58,59)/t38-,40+,43+,44-,45+,46-,48-,49+,50-,51+,52+,53+,54+,55-,56-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid?
(1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid has a molecular weight of 851.27 g/mol, XLogP of 11.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,7S,9S,12R,14R,15R,17R,20R,23S,27R,30S)-27-(2-cyclohexylethyl)-7-hydroxy-3-(hydroxymethyl)-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23,30-pentamethyl-6-oxaoctacyclo[12.9.6.21,4.14,7.02,12.03,9.014,23.015,20]dotriacont-24-yne-17-carboxylic acid is sourced from PubChem (CID 162841719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).