[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate

C26H41NO8 — CID 163477845

IUPAC[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
SMILESC=C[C@@]1(C)CC(=O)C2(O)[C@@]3(C)C(O)CCC(C)(C)C3[C@H](OC(=O)CCCN)C(OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C26H41NO8/c1-8-23(5)14-17(30)26(32)24(6)16(29)11-12-22(3,4)20(24)19(34-18(31)10-9-13-27)21(33-15(2)28)25(26,7)35-23/h8,16,19-21,29,32H,1,9-14,27H2,2-7H3/t16?,19-,20?,21?,23-,24-,25+,26?/m0/s1
InChIKeyCBZADFNYMLCEHF-MNFOZPPBSA-N
MW495.61 g/mol
LogP1.81
Rot. Bonds6

About [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate

[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate (PubChem CID 163477845) has the molecular formula C26H41NO8 and a molecular weight of 495.61 g/mol. Its IUPAC name is [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate.

Molecular Properties

Compound Name[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
PubChem CID163477845
Molecular FormulaC26H41NO8
Molecular Weight495.61 g/mol
Exact Mass495.28
IUPAC Name[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
SMILESC=C[C@@]1(C)CC(=O)C2(O)[C@@]3(C)C(O)CCC(C)(C)C3[C@H](OC(=O)CCCN)C(OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C26H41NO8/c1-8-23(5)14-17(30)26(32)24(6)16(29)11-12-22(3,4)20(24)19(34-18(31)10-9-13-27)21(33-15(2)28)25(26,7)35-23/h8,16,19-21,29,32H,1,9-14,27H2,2-7H3/t16?,19-,20?,21?,23-,24-,25+,26?/m0/s1
InChIKeyCBZADFNYMLCEHF-MNFOZPPBSA-N
XLogP1.81
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate?
The IUPAC name of [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate (CID 163477845) is [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate.
What is the SMILES notation for [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate?
The canonical SMILES for [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate is C=C[C@@]1(C)CC(=O)C2(O)[C@@]3(C)C(O)CCC(C)(C)C3[C@H](OC(=O)CCCN)C(OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate?
The InChIKey is CBZADFNYMLCEHF-MNFOZPPBSA-N. The full InChI is InChI=1S/C26H41NO8/c1-8-23(5)14-17(30)26(32)24(6)16(29)11-12-22(3,4)20(24)19(34-18(31)10-9-13-27)21(33-15(2)28)25(26,7)35-23/h8,16,19-21,29,32H,1,9-14,27H2,2-7H3/t16?,19-,20?,21?,23-,24-,25+,26?/m0/s1.
What are the key properties of [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate?
[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate has a molecular weight of 495.61 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate is sourced from PubChem (CID 163477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).