(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

C46H73N5O10 — CID 139590176

IUPAC(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChIInChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1
InChIKeyYJQOYCXXISGMIG-LVAZOHBQSA-N
MW856.11 g/mol
LogP4.05
Rot. Bonds9

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

(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 139590176) has the molecular formula C46H73N5O10 and a molecular weight of 856.11 g/mol. Its IUPAC name is (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID139590176
Molecular FormulaC46H73N5O10
Molecular Weight856.11 g/mol
Exact Mass855.54
IUPAC Name(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILESCCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChIInChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1
InChIKeyYJQOYCXXISGMIG-LVAZOHBQSA-N
XLogP4.05
TPSA191.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.11
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-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 (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (CID 139590176) is (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-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 (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C.
What is the InChIKey of (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is YJQOYCXXISGMIG-LVAZOHBQSA-N. The full InChI is InChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1.
What are the key properties of (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 856.11 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 139590176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).