(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

C44H66ClN5O10 — CID 46897015

IUPAC(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChIInChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)60-38(26(6)14-2)28(8)34(51)20-15-27(7)43(57)59-35(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(52)48-37/h14-19,24-25,28-30,33-35,37-38,51H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,52)/b26-14+,27-15+/t25-,28-,29-,30+,33+,34-,35+,37-,38+/m0/s1
InChIKeyUBCZNZLVSCJBPY-KKQNPTFUSA-N
MW860.49 g/mol
LogP3.89
Rot. Bonds7

About (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 46897015) 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,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID46897015
Molecular FormulaC44H66ClN5O10
Molecular Weight860.49 g/mol
Exact Mass859.45
IUPAC Name(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChIInChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)60-38(26(6)14-2)28(8)34(51)20-15-27(7)43(57)59-35(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(52)48-37/h14-19,24-25,28-30,33-35,37-38,51H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,52)/b26-14+,27-15+/t25-,28-,29-,30+,33+,34-,35+,37-,38+/m0/s1
InChIKeyUBCZNZLVSCJBPY-KKQNPTFUSA-N
XLogP3.89
TPSA200.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
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,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-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,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (CID 46897015) is (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C.
What is the InChIKey of (3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is UBCZNZLVSCJBPY-KKQNPTFUSA-N. The full InChI is InChI=1S/C44H66ClN5O10/c1-13-25(5)37-40(54)47-30(10)44(58)60-38(26(6)14-2)28(8)34(51)20-15-27(7)43(57)59-35(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(52)48-37/h14-19,24-25,28-30,33-35,37-38,51H,13,20-23H2,1-12H3,(H,46,53)(H,47,54)(H,48,52)/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,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
(3R,6S,12R,15S,18R,21E,24S,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 860.49 g/mol, XLogP of 3.89, 7 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,25S,26S)-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-12-[(4-chlorophenyl)methyl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 46897015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).