(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide

C31H56N2O7 — CID 59456496

IUPAC(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide
SMILESCOCCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O2)CCC1C
InChIInChI=1S/C31H56N2O7/c1-21(19-23(3)25(5)34)11-12-26-9-7-15-31(39-26)16-13-22(2)28(40-31)10-8-17-32-30(37)24(4)27(35)20-33-29(36)14-18-38-6/h19,21-22,24-28,34-35H,7-18,20H2,1-6H3,(H,32,37)(H,33,36)/b23-19+/t21-,22?,24-,25-,26-,27-,28+,31-/m0/s1
InChIKeyDKTJVSHYYOHZLP-XNXZTCGYSA-N
MW568.80 g/mol
LogP3.86
Rot. Bonds16

About (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide

(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide (PubChem CID 59456496) has the molecular formula C31H56N2O7 and a molecular weight of 568.80 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide
PubChem CID59456496
Molecular FormulaC31H56N2O7
Molecular Weight568.80 g/mol
Exact Mass568.41
IUPAC Name(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide
SMILESCOCCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O2)CCC1C
InChIInChI=1S/C31H56N2O7/c1-21(19-23(3)25(5)34)11-12-26-9-7-15-31(39-26)16-13-22(2)28(40-31)10-8-17-32-30(37)24(4)27(35)20-33-29(36)14-18-38-6/h19,21-22,24-28,34-35H,7-18,20H2,1-6H3,(H,32,37)(H,33,36)/b23-19+/t21-,22?,24-,25-,26-,27-,28+,31-/m0/s1
InChIKeyDKTJVSHYYOHZLP-XNXZTCGYSA-N
XLogP3.86
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide?
The IUPAC name of (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide (CID 59456496) is (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide is COCCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@H](C)O)O2)CCC1C.
What is the InChIKey of (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide?
The InChIKey is DKTJVSHYYOHZLP-XNXZTCGYSA-N. The full InChI is InChI=1S/C31H56N2O7/c1-21(19-23(3)25(5)34)11-12-26-9-7-15-31(39-26)16-13-22(2)28(40-31)10-8-17-32-30(37)24(4)27(35)20-33-29(36)14-18-38-6/h19,21-22,24-28,34-35H,7-18,20H2,1-6H3,(H,32,37)(H,33,36)/b23-19+/t21-,22?,24-,25-,26-,27-,28+,31-/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide?
(2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide has a molecular weight of 568.80 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-N-[3-[(2R,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-(3-methoxypropanoylamino)-2-methylbutanamide is sourced from PubChem (CID 59456496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).