(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide

C26H41NO6 — CID 143773332

IUPAC(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
SMILESCC(/C=C/C1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H41NO6/c1-16(8-11-22-24(30)26(15-31-26)14-25(5,6)33-22)7-10-21-17(2)13-20(19(4)32-21)27-23(29)12-9-18(3)28/h7-9,11-12,17-22,24,28,30H,10,13-15H2,1-6H3,(H,27,29)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,21-,22?,24+,26+/m0/s1
InChIKeyBGOLKOWNOSWNQB-BWWGABBLSA-N
MW463.62 g/mol
LogP2.81
Rot. Bonds7

About (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide

(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide (PubChem CID 143773332) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide.

Molecular Properties

Compound Name(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
PubChem CID143773332
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
SMILESCC(/C=C/C1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C26H41NO6/c1-16(8-11-22-24(30)26(15-31-26)14-25(5,6)33-22)7-10-21-17(2)13-20(19(4)32-21)27-23(29)12-9-18(3)28/h7-9,11-12,17-22,24,28,30H,10,13-15H2,1-6H3,(H,27,29)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,21-,22?,24+,26+/m0/s1
InChIKeyBGOLKOWNOSWNQB-BWWGABBLSA-N
XLogP2.81
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide with MolForge

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Related Compounds

FR901464
CID 10553647
methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 90136716
Thailanstatin A
CID 71665768
Spliceostatin A
CID 10673568
Meayamycin
CID 16111971
(2z,4s)-4-[(Morpholinylcarbonyl)oxy]-n-[(2r,3r,5s,6s)-tetrahydro-6-[(2e,4e)-5-[(3r,4r,5r)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]-2,5-dimethyl-2h-pyran-3-yl]-2-pentenamide
CID 25025434
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-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]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 25025834
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] piperidine-1-carboxylate
CID 144618263
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 153313489
[(Z,2S)-5-[[(2R,3R,5S,6S)-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]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] piperidine-1-carboxylate
CID 156888024
[(Z,2S)-5-[[(2R,3R,5S,6S)-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]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] thiomorpholine-4-carboxylate
CID 156888026
Spliceostatin D
CID 90123874

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?
The IUPAC name of (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide (CID 143773332) is (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide.
What is the SMILES notation for (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?
The canonical SMILES for (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide is CC(/C=C/C1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C.
What is the InChIKey of (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?
The InChIKey is BGOLKOWNOSWNQB-BWWGABBLSA-N. The full InChI is InChI=1S/C26H41NO6/c1-16(8-11-22-24(30)26(15-31-26)14-25(5,6)33-22)7-10-21-17(2)13-20(19(4)32-21)27-23(29)12-9-18(3)28/h7-9,11-12,17-22,24,28,30H,10,13-15H2,1-6H3,(H,27,29)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,21-,22?,24+,26+/m0/s1.
What are the key properties of (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide has a molecular weight of 463.62 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide is sourced from PubChem (CID 143773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).