(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide

C40H68N2O8 — CID 25260439

IUPAC(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
SMILESC/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@@H](O)[C@@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@@H](C)O)O3)CC[C@@H]2C)O1
InChIInChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30+,31+,33-,34+,35+,36+,37-,40-/m0/s1
InChIKeyHXZRMADPDYFMEB-OFLVFODMSA-N
MW704.99 g/mol
LogP5.93
Rot. Bonds18

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

(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide (PubChem CID 25260439) has the molecular formula C40H68N2O8 and a molecular weight of 704.99 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
PubChem CID25260439
Molecular FormulaC40H68N2O8
Molecular Weight704.99 g/mol
Exact Mass704.50
IUPAC Name(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
SMILESC/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@@H](O)[C@@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@@H](C)O)O3)CC[C@@H]2C)O1
InChIInChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30+,31+,33-,34+,35+,36+,37-,40-/m0/s1
InChIKeyHXZRMADPDYFMEB-OFLVFODMSA-N
XLogP5.93
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide?
The IUPAC name of (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide (CID 25260439) is (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide.
What is the SMILES notation for (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide?
The canonical SMILES for (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide is C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@@H](O)[C@@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)/C=C(\C)[C@@H](C)O)O3)CC[C@@H]2C)O1.
What is the InChIKey of (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide?
The InChIKey is HXZRMADPDYFMEB-OFLVFODMSA-N. The full InChI is InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30+,31+,33-,34+,35+,36+,37-,40-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide?
(2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide has a molecular weight of 704.99 g/mol, XLogP of 5.93, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6R)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide is sourced from PubChem (CID 25260439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).