(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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

C46H70ClN5O10S — CID 71454301

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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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](OCSC)[C@@H]1C
InChIInChI=1S/C46H70ClN5O10S/c1-14-27(5)39-42(55)49-32(10)46(59)62-40(28(6)15-2)30(8)36(60-25-63-13)21-16-29(7)45(58)61-37(22-26(3)4)41(54)48-31(9)43(56)52(12)35(23-33-17-19-34(47)20-18-33)44(57)51(11)24-38(53)50-39/h15-20,26-27,30-32,35-37,39-40H,14,21-25H2,1-13H3,(H,48,54)(H,49,55)(H,50,53)/b28-15+,29-16+/t27-,30-,31-,32+,35+,36-,37+,39-,40+/m0/s1
InChIKeyDKVXCLJZUNYTSM-CSSQAABISA-N
MW920.61 g/mol
LogP5.24
Rot. Bonds10

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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 71454301) has the molecular formula C46H70ClN5O10S and a molecular weight of 920.61 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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID71454301
Molecular FormulaC46H70ClN5O10S
Molecular Weight920.61 g/mol
Exact Mass919.45
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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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](OCSC)[C@@H]1C
InChIInChI=1S/C46H70ClN5O10S/c1-14-27(5)39-42(55)49-32(10)46(59)62-40(28(6)15-2)30(8)36(60-25-63-13)21-16-29(7)45(58)61-37(22-26(3)4)41(54)48-31(9)43(56)52(12)35(23-33-17-19-34(47)20-18-33)44(57)51(11)24-38(53)50-39/h15-20,26-27,30-32,35-37,39-40H,14,21-25H2,1-13H3,(H,48,54)(H,49,55)(H,50,53)/b28-15+,29-16+/t27-,30-,31-,32+,35+,36-,37+,39-,40+/m0/s1
InChIKeyDKVXCLJZUNYTSM-CSSQAABISA-N
XLogP5.24
TPSA189.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.61
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (CID 71454301) 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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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](OCSC)[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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is DKVXCLJZUNYTSM-CSSQAABISA-N. The full InChI is InChI=1S/C46H70ClN5O10S/c1-14-27(5)39-42(55)49-32(10)46(59)62-40(28(6)15-2)30(8)36(60-25-63-13)21-16-29(7)45(58)61-37(22-26(3)4)41(54)48-31(9)43(56)52(12)35(23-33-17-19-34(47)20-18-33)44(57)51(11)24-38(53)50-39/h15-20,26-27,30-32,35-37,39-40H,14,21-25H2,1-13H3,(H,48,54)(H,49,55)(H,50,53)/b28-15+,29-16+/t27-,30-,31-,32+,35+,36-,37+,39-,40+/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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 920.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-24-(methylsulfanylmethoxy)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 71454301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).