[[(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]oxycarbonylamino] but-3-enoate

C25H37NO9 — CID 14800894

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]oxycarbonylamino] but-3-enoate
SMILESC=CCC(=O)ONC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIInChI=1S/C25H37NO9/c1-8-10-16(29)34-26-20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,9-2)35-24(19,25)7/h8-9,14,17-19,27,30,32H,1-2,10-13H2,3-7H3,(H,26,31)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyFHSOCGLQBMSRNH-AOJWNCTJSA-N
MW495.57 g/mol
LogP1.72
Rot. Bonds4

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]oxycarbonylamino] but-3-enoate

[[(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]oxycarbonylamino] but-3-enoate (PubChem CID 14800894) has the molecular formula C25H37NO9 and a molecular weight of 495.57 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]oxycarbonylamino] but-3-enoate.

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]oxycarbonylamino] but-3-enoate
PubChem CID14800894
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
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]oxycarbonylamino] but-3-enoate
SMILESC=CCC(=O)ONC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIInChI=1S/C25H37NO9/c1-8-10-16(29)34-26-20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,9-2)35-24(19,25)7/h8-9,14,17-19,27,30,32H,1-2,10-13H2,3-7H3,(H,26,31)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyFHSOCGLQBMSRNH-AOJWNCTJSA-N
XLogP1.72
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.72
H-Bond Donors ≤ 54
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]oxycarbonylamino] but-3-enoate 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]oxycarbonylamino] but-3-enoate?
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]oxycarbonylamino] but-3-enoate (CID 14800894) 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]oxycarbonylamino] but-3-enoate.
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]oxycarbonylamino] but-3-enoate?
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]oxycarbonylamino] but-3-enoate is C=CCC(=O)ONC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C.
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]oxycarbonylamino] but-3-enoate?
The InChIKey is FHSOCGLQBMSRNH-AOJWNCTJSA-N. The full InChI is InChI=1S/C25H37NO9/c1-8-10-16(29)34-26-20(31)33-19-17(30)18-21(3,4)12-11-14(27)23(18,6)25(32)15(28)13-22(5,9-2)35-24(19,25)7/h8-9,14,17-19,27,30,32H,1-2,10-13H2,3-7H3,(H,26,31)/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]oxycarbonylamino] but-3-enoate?
[[(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]oxycarbonylamino] but-3-enoate has a molecular weight of 495.57 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 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]oxycarbonylamino] but-3-enoate is sourced from PubChem (CID 14800894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).