[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C30H44N2O8 — CID 134242008

IUPAC[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O[C@@H]1C2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CO[C@]13C)C(C)C
InChIInChI=1S/C30H44N2O8/c1-13(2)19(31)23(33)32-20(14(3)4)25(35)38-26-28(8)30(22(40-30)21-29(26,39-21)15(5)6)27(7)10-9-16-17(11-36-24(16)34)18(27)12-37-28/h13-15,18-22,26H,9-12,31H2,1-8H3,(H,32,33)/t18-,19+,20+,21-,22-,26-,27-,28+,29?,30+/m0/s1
InChIKeyWDEKTIHZUGUHNV-DPXMRVTESA-N
MW560.69 g/mol
LogP2.03
Rot. Bonds7

About [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 134242008) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID134242008
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Name[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O[C@@H]1C2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CO[C@]13C)C(C)C
InChIInChI=1S/C30H44N2O8/c1-13(2)19(31)23(33)32-20(14(3)4)25(35)38-26-28(8)30(22(40-30)21-29(26,39-21)15(5)6)27(7)10-9-16-17(11-36-24(16)34)18(27)12-37-28/h13-15,18-22,26H,9-12,31H2,1-8H3,(H,32,33)/t18-,19+,20+,21-,22-,26-,27-,28+,29?,30+/m0/s1
InChIKeyWDEKTIHZUGUHNV-DPXMRVTESA-N
XLogP2.03
TPSA142.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 134242008) is [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O[C@@H]1C2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2CO[C@]13C)C(C)C.
What is the InChIKey of [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is WDEKTIHZUGUHNV-DPXMRVTESA-N. The full InChI is InChI=1S/C30H44N2O8/c1-13(2)19(31)23(33)32-20(14(3)4)25(35)38-26-28(8)30(22(40-30)21-29(26,39-21)15(5)6)27(7)10-9-16-17(11-36-24(16)34)18(27)12-37-28/h13-15,18-22,26H,9-12,31H2,1-8H3,(H,32,33)/t18-,19+,20+,21-,22-,26-,27-,28+,29?,30+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
[(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 560.69 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,6,10,15-tetraoxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).