(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid

C46H68O5 — CID 163082344

IUPAC(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid
SMILESCCC[C@@H]1[C@]23CC[C@@]45CCC[C@]6(C[C@H]7CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@H]3[C@]74C)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C
InChIInChI=1S/C46H68O5/c1-7-9-34-45-24-23-44-18-8-17-43(35-29-40(3,38(47)48)20-19-39(35,2)21-22-41(43,44)4)28-33-15-14-32(37(45)42(33,44)5)27-46(34,49)51-36(45)26-31-12-10-30(11-13-31)16-25-50-6/h10-13,32-37,49H,7-9,14-29H2,1-6H3,(H,47,48)/t32-,33+,34+,35+,36-,37-,39+,40+,41-,42-,43-,44+,45+,46-/m0/s1
InChIKeySTSNQZHVRSTPBH-KMQKVEAASA-N
MW701.05 g/mol
LogP10.01
Rot. Bonds8

About (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid

(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid (PubChem CID 163082344) has the molecular formula C46H68O5 and a molecular weight of 701.05 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid
PubChem CID163082344
Molecular FormulaC46H68O5
Molecular Weight701.05 g/mol
Exact Mass700.51
IUPAC Name(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid
SMILESCCC[C@@H]1[C@]23CC[C@@]45CCC[C@]6(C[C@H]7CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@H]3[C@]74C)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C
InChIInChI=1S/C46H68O5/c1-7-9-34-45-24-23-44-18-8-17-43(35-29-40(3,38(47)48)20-19-39(35,2)21-22-41(43,44)4)28-33-15-14-32(37(45)42(33,44)5)27-46(34,49)51-36(45)26-31-12-10-30(11-13-31)16-25-50-6/h10-13,32-37,49H,7-9,14-29H2,1-6H3,(H,47,48)/t32-,33+,34+,35+,36-,37-,39+,40+,41-,42-,43-,44+,45+,46-/m0/s1
InChIKeySTSNQZHVRSTPBH-KMQKVEAASA-N
XLogP10.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid (CID 163082344) is (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid is CCC[C@@H]1[C@]23CC[C@@]45CCC[C@]6(C[C@H]7CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@H]3[C@]74C)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C.
What is the InChIKey of (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid?
The InChIKey is STSNQZHVRSTPBH-KMQKVEAASA-N. The full InChI is InChI=1S/C46H68O5/c1-7-9-34-45-24-23-44-18-8-17-43(35-29-40(3,38(47)48)20-19-39(35,2)21-22-41(43,44)4)28-33-15-14-32(37(45)42(33,44)5)27-46(34,49)51-36(45)26-31-12-10-30(11-13-31)16-25-50-6/h10-13,32-37,49H,7-9,14-29H2,1-6H3,(H,47,48)/t32-,33+,34+,35+,36-,37-,39+,40+,41-,42-,43-,44+,45+,46-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid?
(1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid has a molecular weight of 701.05 g/mol, XLogP of 10.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S,7S,9S,12R,14S,15R,17R,20S,23S,27R)-7-hydroxy-5-[[4-(2-methoxyethyl)phenyl]methyl]-2,17,20,23-tetramethyl-27-propyl-6-oxaoctacyclo[12.9.3.21,4.14,7.02,12.03,9.014,23.015,20]nonacosane-17-carboxylic acid is sourced from PubChem (CID 163082344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).