2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid

C35H51NO10 — CID 143918660

IUPAC2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid
SMILESCCC1(C)[C@H](O)CC[C@@H]([C@@H](NC(=O)[C@@H](O)CCc2ccccc2)OC)O[C@@H]1C[C@@H](CCCc1c(C)c(O)cc(O)c1C(=O)O)OC
InChIInChI=1S/C35H51NO10/c1-6-35(3)29(40)18-17-28(33(45-5)36-32(41)25(37)16-15-22-11-8-7-9-12-22)46-30(35)19-23(44-4)13-10-14-24-21(2)26(38)20-27(39)31(24)34(42)43/h7-9,11-12,20,23,25,28-30,33,37-40H,6,10,13-19H2,1-5H3,(H,36,41)(H,42,43)/t23-,25+,28+,29-,30-,33+,35?/m1/s1
InChIKeySXNFUGMKWARWKY-IDKOOTSYSA-N
MW645.79 g/mol
LogP4.24
Rot. Bonds16

About 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid

2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid (PubChem CID 143918660) has the molecular formula C35H51NO10 and a molecular weight of 645.79 g/mol. Its IUPAC name is 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid
PubChem CID143918660
Molecular FormulaC35H51NO10
Molecular Weight645.79 g/mol
Exact Mass645.35
IUPAC Name2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid
SMILESCCC1(C)[C@H](O)CC[C@@H]([C@@H](NC(=O)[C@@H](O)CCc2ccccc2)OC)O[C@@H]1C[C@@H](CCCc1c(C)c(O)cc(O)c1C(=O)O)OC
InChIInChI=1S/C35H51NO10/c1-6-35(3)29(40)18-17-28(33(45-5)36-32(41)25(37)16-15-22-11-8-7-9-12-22)46-30(35)19-23(44-4)13-10-14-24-21(2)26(38)20-27(39)31(24)34(42)43/h7-9,11-12,20,23,25,28-30,33,37-40H,6,10,13-19H2,1-5H3,(H,36,41)(H,42,43)/t23-,25+,28+,29-,30-,33+,35?/m1/s1
InChIKeySXNFUGMKWARWKY-IDKOOTSYSA-N
XLogP4.24
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid?
The IUPAC name of 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid (CID 143918660) is 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid?
The canonical SMILES for 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid is CCC1(C)[C@H](O)CC[C@@H]([C@@H](NC(=O)[C@@H](O)CCc2ccccc2)OC)O[C@@H]1C[C@@H](CCCc1c(C)c(O)cc(O)c1C(=O)O)OC.
What is the InChIKey of 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid?
The InChIKey is SXNFUGMKWARWKY-IDKOOTSYSA-N. The full InChI is InChI=1S/C35H51NO10/c1-6-35(3)29(40)18-17-28(33(45-5)36-32(41)25(37)16-15-22-11-8-7-9-12-22)46-30(35)19-23(44-4)13-10-14-24-21(2)26(38)20-27(39)31(24)34(42)43/h7-9,11-12,20,23,25,28-30,33,37-40H,6,10,13-19H2,1-5H3,(H,36,41)(H,42,43)/t23-,25+,28+,29-,30-,33+,35?/m1/s1.
What are the key properties of 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid?
2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid has a molecular weight of 645.79 g/mol, XLogP of 4.24, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid is sourced from PubChem (CID 143918660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).