[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C27H39NO7 — CID 143773326

IUPAC[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESC=C1O[C@@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)[C@@H](C)C[C@H]1NC(=O)/C=C\[C@H](C)OC(C)=O
InChIInChI=1S/C27H39NO7/c1-16(8-11-24-26(31)27(15-32-27)14-19(4)34-24)7-10-23-17(2)13-22(20(5)35-23)28-25(30)12-9-18(3)33-21(6)29/h7-9,11-12,17-19,22-24,26,31H,5,10,13-15H2,1-4,6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19-,22+,23-,24+,26+,27+/m0/s1
InChIKeyMXZAKLMJNUXANC-BUERPSLQSA-N
MW489.61 g/mol
LogP3.12
Rot. Bonds8

About [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 143773326) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID143773326
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESC=C1O[C@@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)[C@@H](C)C[C@H]1NC(=O)/C=C\[C@H](C)OC(C)=O
InChIInChI=1S/C27H39NO7/c1-16(8-11-24-26(31)27(15-32-27)14-19(4)34-24)7-10-23-17(2)13-22(20(5)35-23)28-25(30)12-9-18(3)33-21(6)29/h7-9,11-12,17-19,22-24,26,31H,5,10,13-15H2,1-4,6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19-,22+,23-,24+,26+,27+/m0/s1
InChIKeyMXZAKLMJNUXANC-BUERPSLQSA-N
XLogP3.12
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.12
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-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-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-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 143773326) is [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is C=C1O[C@@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)[C@@H](C)C[C@H]1NC(=O)/C=C\[C@H](C)OC(C)=O.
What is the InChIKey of [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is MXZAKLMJNUXANC-BUERPSLQSA-N. The full InChI is InChI=1S/C27H39NO7/c1-16(8-11-24-26(31)27(15-32-27)14-19(4)34-24)7-10-23-17(2)13-22(20(5)35-23)28-25(30)12-9-18(3)33-21(6)29/h7-9,11-12,17-19,22-24,26,31H,5,10,13-15H2,1-4,6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19-,22+,23-,24+,26+,27+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 489.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(3R,5S,6S)-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]-5-methyl-2-methylideneoxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 143773326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).