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

C45H69N5O10 — CID 50901240

IUPAC(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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)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/C45H69N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b27-15+,29-22+/t26-,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
InChIKeyAEOXIHQSVQNFCU-PCOXENEKSA-N
MW840.07 g/mol
LogP3.58
Rot. Bonds7

About (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 50901240) has the molecular formula C45H69N5O10 and a molecular weight of 840.07 g/mol. Its IUPAC name is (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID50901240
Molecular FormulaC45H69N5O10
Molecular Weight840.07 g/mol
Exact Mass839.50
IUPAC Name(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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)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/C45H69N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b27-15+,29-22+/t26-,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
InChIKeyAEOXIHQSVQNFCU-PCOXENEKSA-N
XLogP3.58
TPSA191.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.07
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone (CID 50901240) is (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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)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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is AEOXIHQSVQNFCU-PCOXENEKSA-N. The full InChI is InChI=1S/C45H69N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b27-15+,29-22+/t26-,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1.
What are the key properties of (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 840.07 g/mol, XLogP of 3.58, 7 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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 50901240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).