[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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

C27H41NO7 — CID 25025832

IUPAC[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO7/c1-17(8-13-23-25(31)27(16-32-27)15-26(5,6)35-23)7-10-21-11-12-22(19(3)34-21)28-24(30)14-9-18(2)33-20(4)29/h7-9,13-14,18-19,21-23,25,31H,10-12,15-16H2,1-6H3,(H,28,30)/b13-8+,14-9-,17-7+/t18-,19+,21-,22+,23+,25+,27+/m0/s1
InChIKeyGGWSGQNTDHBFLT-ZPNONZANSA-N
MW491.63 g/mol
LogP3.14
Rot. Bonds8

About [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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 25025832) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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 CID25025832
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO7/c1-17(8-13-23-25(31)27(16-32-27)15-26(5,6)35-23)7-10-21-11-12-22(19(3)34-21)28-24(30)14-9-18(2)33-20(4)29/h7-9,13-14,18-19,21-23,25,31H,10-12,15-16H2,1-6H3,(H,28,30)/b13-8+,14-9-,17-7+/t18-,19+,21-,22+,23+,25+,27+/m0/s1
InChIKeyGGWSGQNTDHBFLT-ZPNONZANSA-N
XLogP3.14
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.14
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)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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 25025832) is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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]2OC(C)(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)-4-hydroxy-7,7-dimethyl-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 GGWSGQNTDHBFLT-ZPNONZANSA-N. The full InChI is InChI=1S/C27H41NO7/c1-17(8-13-23-25(31)27(16-32-27)15-26(5,6)35-23)7-10-21-11-12-22(19(3)34-21)28-24(30)14-9-18(2)33-20(4)29/h7-9,13-14,18-19,21-23,25,31H,10-12,15-16H2,1-6H3,(H,28,30)/b13-8+,14-9-,17-7+/t18-,19+,21-,22+,23+,25+,27+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-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)-4-hydroxy-7,7-dimethyl-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 491.63 g/mol, XLogP of 3.14, 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)-4-hydroxy-7,7-dimethyl-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 25025832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).