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

C28H43NO7 — CID 134550321

IUPAC[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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
SMILESCC[C@@H]1CC2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/CC2OC(C)[C@H](NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1
InChIInChI=1S/C28H43NO7/c1-7-22-15-28(16-33-28)27(32)25(36-22)12-9-17(2)8-11-24-18(3)14-23(20(5)35-24)29-26(31)13-10-19(4)34-21(6)30/h8-10,12-13,18-20,22-25,27,32H,7,11,14-16H2,1-6H3,(H,29,31)/b12-9+,13-10-,17-8+/t18?,19?,20?,22-,23-,24?,25-,27-,28?/m1/s1
InChIKeyUPCLZNZJWSSOQN-KLRWAZMTSA-N
MW505.65 g/mol
LogP3.38
Rot. Bonds9

About [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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

[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 (PubChem CID 134550321) has the molecular formula C28H43NO7 and a molecular weight of 505.65 g/mol. Its IUPAC name is [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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.

Molecular Properties

Compound Name[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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
PubChem CID134550321
Molecular FormulaC28H43NO7
Molecular Weight505.65 g/mol
Exact Mass505.30
IUPAC Name[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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
SMILESCC[C@@H]1CC2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/CC2OC(C)[C@H](NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1
InChIInChI=1S/C28H43NO7/c1-7-22-15-28(16-33-28)27(32)25(36-22)12-9-17(2)8-11-24-18(3)14-23(20(5)35-24)29-26(31)13-10-19(4)34-21(6)30/h8-10,12-13,18-20,22-25,27,32H,7,11,14-16H2,1-6H3,(H,29,31)/b12-9+,13-10-,17-8+/t18?,19?,20?,22-,23-,24?,25-,27-,28?/m1/s1
InChIKeyUPCLZNZJWSSOQN-KLRWAZMTSA-N
XLogP3.38
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.38
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)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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?
The IUPAC name of [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 134550321) is [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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.
What is the SMILES notation for [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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?
The canonical SMILES for [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 is CC[C@@H]1CC2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/CC2OC(C)[C@H](NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1.
What is the InChIKey of [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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?
The InChIKey is UPCLZNZJWSSOQN-KLRWAZMTSA-N. The full InChI is InChI=1S/C28H43NO7/c1-7-22-15-28(16-33-28)27(32)25(36-22)12-9-17(2)8-11-24-18(3)14-23(20(5)35-24)29-26(31)13-10-19(4)34-21(6)30/h8-10,12-13,18-20,22-25,27,32H,7,11,14-16H2,1-6H3,(H,29,31)/b12-9+,13-10-,17-8+/t18?,19?,20?,22-,23-,24?,25-,27-,28?/m1/s1.
What are the key properties of [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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?
[(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 has a molecular weight of 505.65 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[[(3R)-6-[(2E,4E)-5-[(4R,5R,7R)-7-ethyl-4-hydroxy-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 is sourced from PubChem (CID 134550321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).