[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate

C30H49N3O7 — CID 163042079

IUPAC[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
SMILESCNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1
InChIInChI=1S/C30H49N3O7/c1-20(34)7-5-8-23(39-21(2)35)17-27(40-29(37)25(32-4)19-31-3)30(12-14-33-15-13-30)18-22-10-11-26(36)28-24(22)9-6-16-38-28/h10-11,20,23,25,27,31-34,36H,5-9,12-19H2,1-4H3/t20-,23+,25-,27+/m0/s1
InChIKeySDJDCSBDAYWJKS-FDBNHUNCSA-N
MW563.74 g/mol
LogP2.22
Rot. Bonds15

About [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate (PubChem CID 163042079) has the molecular formula C30H49N3O7 and a molecular weight of 563.74 g/mol. Its IUPAC name is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate.

Molecular Properties

Compound Name[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
PubChem CID163042079
Molecular FormulaC30H49N3O7
Molecular Weight563.74 g/mol
Exact Mass563.36
IUPAC Name[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
SMILESCNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1
InChIInChI=1S/C30H49N3O7/c1-20(34)7-5-8-23(39-21(2)35)17-27(40-29(37)25(32-4)19-31-3)30(12-14-33-15-13-30)18-22-10-11-26(36)28-24(22)9-6-16-38-28/h10-11,20,23,25,27,31-34,36H,5-9,12-19H2,1-4H3/t20-,23+,25-,27+/m0/s1
InChIKeySDJDCSBDAYWJKS-FDBNHUNCSA-N
XLogP2.22
TPSA138.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate?
The IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate (CID 163042079) is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate.
What is the SMILES notation for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate?
The canonical SMILES for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate is CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1.
What is the InChIKey of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate?
The InChIKey is SDJDCSBDAYWJKS-FDBNHUNCSA-N. The full InChI is InChI=1S/C30H49N3O7/c1-20(34)7-5-8-23(39-21(2)35)17-27(40-29(37)25(32-4)19-31-3)30(12-14-33-15-13-30)18-22-10-11-26(36)28-24(22)9-6-16-38-28/h10-11,20,23,25,27,31-34,36H,5-9,12-19H2,1-4H3/t20-,23+,25-,27+/m0/s1.
What are the key properties of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate?
[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate has a molecular weight of 563.74 g/mol, XLogP of 2.22, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate is sourced from PubChem (CID 163042079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).