[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate

C25H39NO9 — CID 14800882

IUPAC[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)N(C)OC(=O)CC)[C@@]2(C)O1
InChIInChI=1S/C25H39NO9/c1-9-16(29)34-26(8)20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,10-2)35-24(19,25)7/h10,14,17-19,27,30,32H,2,9,11-13H2,1,3-8H3/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyZFAGXGJGUHCGEF-AOJWNCTJSA-N
MW497.59 g/mol
LogP1.89
Rot. Bonds3

About [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate

[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate (PubChem CID 14800882) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate.

Molecular Properties

Compound Name[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate
PubChem CID14800882
Molecular FormulaC25H39NO9
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)N(C)OC(=O)CC)[C@@]2(C)O1
InChIInChI=1S/C25H39NO9/c1-9-16(29)34-26(8)20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,10-2)35-24(19,25)7/h10,14,17-19,27,30,32H,2,9,11-13H2,1,3-8H3/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyZFAGXGJGUHCGEF-AOJWNCTJSA-N
XLogP1.89
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate?
The IUPAC name of [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate (CID 14800882) is [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate.
What is the SMILES notation for [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate?
The canonical SMILES for [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)N(C)OC(=O)CC)[C@@]2(C)O1.
What is the InChIKey of [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate?
The InChIKey is ZFAGXGJGUHCGEF-AOJWNCTJSA-N. The full InChI is InChI=1S/C25H39NO9/c1-9-16(29)34-26(8)20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,10-2)35-24(19,25)7/h10,14,17-19,27,30,32H,2,9,11-13H2,1,3-8H3/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1.
What are the key properties of [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate?
[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate has a molecular weight of 497.59 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate is sourced from PubChem (CID 14800882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).