[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

C41H44N2O22 — CID 160632009

IUPAC[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OCC1O[C@@H](c2cc(O)c(O)c(C(=O)C[C@H]3COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC3=O)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H44N2O22/c1-16(11-44)38(57)64-15-28-32(52)33(53)34(54)35(65-28)17-8-21(31(51)27(48)9-17)26(47)10-18-12-61-40(59)23(43-37(56)20-5-3-7-25(46)30(20)50)14-63-41(60)22(13-62-39(18)58)42-36(55)19-4-2-6-24(45)29(19)49/h2-9,16,18,22-23,28,32-35,44-46,48-54H,10-15H2,1H3,(H,42,55)(H,43,56)/t16?,18-,22-,23-,28?,32+,33-,34?,35-/m0/s1
InChIKeyQSUOBDPHEWGMNS-VQTBSULHSA-N
MW916.79 g/mol
LogP-1.96
Rot. Bonds12

About [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate (PubChem CID 160632009) has the molecular formula C41H44N2O22 and a molecular weight of 916.79 g/mol. Its IUPAC name is [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
PubChem CID160632009
Molecular FormulaC41H44N2O22
Molecular Weight916.79 g/mol
Exact Mass916.24
IUPAC Name[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
SMILESCC(CO)C(=O)OCC1O[C@@H](c2cc(O)c(O)c(C(=O)C[C@H]3COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC3=O)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H44N2O22/c1-16(11-44)38(57)64-15-28-32(52)33(53)34(54)35(65-28)17-8-21(31(51)27(48)9-17)26(47)10-18-12-61-40(59)23(43-37(56)20-5-3-7-25(46)30(20)50)14-63-41(60)22(13-62-39(18)58)42-36(55)19-4-2-6-24(45)29(19)49/h2-9,16,18,22-23,28,32-35,44-46,48-54H,10-15H2,1H3,(H,42,55)(H,43,56)/t16?,18-,22-,23-,28?,32+,33-,34?,35-/m0/s1
InChIKeyQSUOBDPHEWGMNS-VQTBSULHSA-N
XLogP-1.96
TPSA392.00 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.79
LogP ≤ 5-1.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The IUPAC name of [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate (CID 160632009) is [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The canonical SMILES for [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate is CC(CO)C(=O)OCC1O[C@@H](c2cc(O)c(O)c(C(=O)C[C@H]3COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC3=O)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
The InChIKey is QSUOBDPHEWGMNS-VQTBSULHSA-N. The full InChI is InChI=1S/C41H44N2O22/c1-16(11-44)38(57)64-15-28-32(52)33(53)34(54)35(65-28)17-8-21(31(51)27(48)9-17)26(47)10-18-12-61-40(59)23(43-37(56)20-5-3-7-25(46)30(20)50)14-63-41(60)22(13-62-39(18)58)42-36(55)19-4-2-6-24(45)29(19)49/h2-9,16,18,22-23,28,32-35,44-46,48-54H,10-15H2,1H3,(H,42,55)(H,43,56)/t16?,18-,22-,23-,28?,32+,33-,34?,35-/m0/s1.
What are the key properties of [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate?
[(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate has a molecular weight of 916.79 g/mol, XLogP of -1.96, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-6-[3-[2-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]acetyl]-4,5-dihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 160632009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).