(3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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

C46H71N5O10S — CID 24808615

About (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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 24808615) has the molecular formula C46H71N5O10S and a molecular weight of 886.17 g/mol. Its IUPAC name is (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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: 24808615
• Molecular Formula: C46H71N5O10S
• Molecular Weight: 886.17 g/mol
• Exact Mass: 885.49
• IUPAC Name: (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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
• SMILES: 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](Cc2ccccc2)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
• InChI: InChI=1S/C46H71N5O10S/c1-14-28(5)39-42(54)48-33(10)46(58)61-40(29(6)15-2)31(8)36(59-26-62-13)22-21-30(7)45(57)60-37(23-27(3)4)41(53)47-32(9)43(55)51(12)35(24-34-19-17-16-18-20-34)44(56)50(11)25-38(52)49-39/h15-21,27-28,31-33,35-37,39-40H,14,22-26H2,1-13H3,(H,47,53)(H,48,54)(H,49,52)/b29-15+,30-21+/t28-,31-,32-,33+,35+,36-,37+,39-,40+/m0/s1
• InChIKey: AGTJSCSWVIVWSS-OMJDJGBHSA-N
• XLogP: 4.58
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.17
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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 24808615) is (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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](Cc2ccccc2)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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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 AGTJSCSWVIVWSS-OMJDJGBHSA-N. The full InChI is InChI=1S/C46H71N5O10S/c1-14-28(5)39-42(54)48-33(10)46(58)61-40(29(6)15-2)31(8)36(59-26-62-13)22-21-30(7)45(57)60-37(23-27(3)4)41(53)47-32(9)43(55)51(12)35(24-34-19-17-16-18-20-34)44(56)50(11)25-38(52)49-39/h15-21,27-28,31-33,35-37,39-40H,14,22-26H2,1-13H3,(H,47,53)(H,48,54)(H,49,52)/b29-15+,30-21+/t28-,31-,32-,33+,35+,36-,37+,39-,40+/m0/s1.

What are the key properties of (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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 886.17 g/mol, XLogP of 4.58, 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)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-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 24808615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).