[(2S,3R,7S,8S)-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 510191

IUPAC[(2S,3R,7S,8S)-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-IWYIYNFBSA-N
MW547.65 g/mol
LogP3.57
Rot. Bonds6

About [(2S,3R,7S,8S)-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

[(2S,3R,7S,8S)-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 510191) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2S,3R,7S,8S)-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[(2S,3R,7S,8S)-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 CID510191
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name[(2S,3R,7S,8S)-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-IWYIYNFBSA-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 [(2S,3R,7S,8S)-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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7S,8S)-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 [(2S,3R,7S,8S)-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 510191) is [(2S,3R,7S,8S)-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 [(2S,3R,7S,8S)-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 [(2S,3R,7S,8S)-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 [(2S,3R,7S,8S)-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-IWYIYNFBSA-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 [(2S,3R,7S,8S)-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?
[(2S,3R,7S,8S)-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 [(2S,3R,7S,8S)-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 510191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).