[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C32H37NO7 — CID 510198

IUPAC[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C34COC(=O)C3(C4)C[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C32H37NO7/c1-29(2)14-21-22(15-29)30(3,38)16-31-17-32(31,18-39-28(31)37)25(21)40-27(36)24(34)23(19-10-6-4-7-11-19)33-26(35)20-12-8-5-9-13-20/h4-13,21-25,34,38H,14-18H2,1-3H3,(H,33,35)/t21-,22+,23+,24-,25-,30-,31?,32?/m1/s1
InChIKeyQJBGUULOUJLDPF-WVVIOVRNSA-N
MW547.65 g/mol
LogP3.57
Rot. Bonds6

About [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 510198) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID510198
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESCC1(C)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C34COC(=O)C3(C4)C[C@@](C)(O)[C@H]2C1
InChIInChI=1S/C32H37NO7/c1-29(2)14-21-22(15-29)30(3,38)16-31-17-32(31,18-39-28(31)37)25(21)40-27(36)24(34)23(19-10-6-4-7-11-19)33-26(35)20-12-8-5-9-13-20/h4-13,21-25,34,38H,14-18H2,1-3H3,(H,33,35)/t21-,22+,23+,24-,25-,30-,31?,32?/m1/s1
InChIKeyQJBGUULOUJLDPF-WVVIOVRNSA-N
XLogP3.57
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2R)-2-methyloxirane-2-carboxylate
CID 44559242
[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
CID 71681213
[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
CID 71681214
[(5S,5aS,8aR,9S)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510190
Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (4S,4aR,7aS,8S)-octahydro-8-hydroxy-6,6,8-trimethyl-1-oxo-1H,3H-3a,9a-methanoazuleno[5,6-c]furan-4-yl ester, (alphaR,betaS)-
CID 510191
[(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510192
[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510195
[(5S,5aS,8aR,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510196
[(5S,5aS,8aR,9S)-5-hydroxy-5,7,7-trimethyl-1-oxo-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510197
[(5S,5aS,8aS,9R)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510200
[(5S,5aS,7R,8aR,9S)-9-acetoxy-5-hydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510201
[(5S,5aS,7R,8aR,9R)-5-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoate
CID 510202

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 510198) is [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is CC1(C)C[C@H]2[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C34COC(=O)C3(C4)C[C@@](C)(O)[C@H]2C1.
What is the InChIKey of [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is QJBGUULOUJLDPF-WVVIOVRNSA-N. The full InChI is InChI=1S/C32H37NO7/c1-29(2)14-21-22(15-29)30(3,38)16-31-17-32(31,18-39-28(31)37)25(21)40-27(36)24(34)23(19-10-6-4-7-11-19)33-26(35)20-12-8-5-9-13-20/h4-13,21-25,34,38H,14-18H2,1-3H3,(H,33,35)/t21-,22+,23+,24-,25-,30-,31?,32?/m1/s1.
What are the key properties of [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 547.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,7S,8R)-8-hydroxy-5,5,8-trimethyl-11-oxo-12-oxatetracyclo[8.3.1.01,10.03,7]tetradecan-2-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 510198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).