[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C26H39NO7 — CID 89003186

IUPAC[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C26H39NO7/c1-16(7-12-23-25(30)26(15-31-26)14-18(3)33-23)6-9-21-10-11-22(19(4)34-21)27-24(29)13-8-17(2)32-20(5)28/h6-8,12-13,17-19,21-23,25,30H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18-,19+,21-,22+,23+,25+,26+/m0/s1
InChIKeyWAWMQPRPCBAFRD-UVUQXQSSSA-N
MW477.60 g/mol
LogP2.75
Rot. Bonds8

About [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 89003186) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID89003186
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Name[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C26H39NO7/c1-16(7-12-23-25(30)26(15-31-26)14-18(3)33-23)6-9-21-10-11-22(19(4)34-21)27-24(29)13-8-17(2)32-20(5)28/h6-8,12-13,17-19,21-23,25,30H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18-,19+,21-,22+,23+,25+,26+/m0/s1
InChIKeyWAWMQPRPCBAFRD-UVUQXQSSSA-N
XLogP2.75
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 89003186) is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is WAWMQPRPCBAFRD-UVUQXQSSSA-N. The full InChI is InChI=1S/C26H39NO7/c1-16(7-12-23-25(30)26(15-31-26)14-18(3)33-23)6-9-21-10-11-22(19(4)34-21)27-24(29)13-8-17(2)32-20(5)28/h6-8,12-13,17-19,21-23,25,30H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18-,19+,21-,22+,23+,25+,26+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 477.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 89003186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).