(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

C44H66ClN5O10 — CID 46897016

IUPAC(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1
InChIInChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)59-34(28(8)38(52)26(6)14-2)20-15-27(7)43(57)60-35(21-24(3)4)39(53)46-29(9)41(55)50(12)33(22-31-16-18-32(45)19-17-31)42(56)49(11)23-36(51)48-37/h14-19,24-25,28-30,33-35,37-38,52H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,51)/b26-14+,27-15+/t25-,28-,29-,30+,33+,34-,35+,37-,38+/m0/s1
InChIKeyPKMUCOPNQHXWIS-KKQNPTFUSA-N
MW860.49 g/mol
LogP3.89
Rot. Bonds9

About (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 46897016) has the molecular formula C44H66ClN5O10 and a molecular weight of 860.49 g/mol. Its IUPAC name is (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID46897016
Molecular FormulaC44H66ClN5O10
Molecular Weight860.49 g/mol
Exact Mass859.45
IUPAC Name(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1
InChIInChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)59-34(28(8)38(52)26(6)14-2)20-15-27(7)43(57)60-35(21-24(3)4)39(53)46-29(9)41(55)50(12)33(22-31-16-18-32(45)19-17-31)42(56)49(11)23-36(51)48-37/h14-19,24-25,28-30,33-35,37-38,52H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,51)/b26-14+,27-15+/t25-,28-,29-,30+,33+,34-,35+,37-,38+/m0/s1
InChIKeyPKMUCOPNQHXWIS-KKQNPTFUSA-N
XLogP3.89
TPSA200.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.49
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone (CID 46897016) is (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone is C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1.
What is the InChIKey of (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is PKMUCOPNQHXWIS-KKQNPTFUSA-N. The full InChI is InChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)59-34(28(8)38(52)26(6)14-2)20-15-27(7)43(57)60-35(21-24(3)4)39(53)46-29(9)41(55)50(12)33(22-31-16-18-32(45)19-17-31)42(56)49(11)23-36(51)48-37/h14-19,24-25,28-30,33-35,37-38,52H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,51)/b26-14+,27-15+/t25-,28-,29-,30+,33+,34-,35+,37-,38+/m0/s1.
What are the key properties of (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
(3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 860.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12R,15S,18R,21E,24S)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 46897016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).