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

C27H43NO9 — CID 57021717

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C27H43NO9/c1-10-24(7)13-16(30)27(34)25(8)15(29)11-12-23(5,6)19(25)18(20(32)26(27,9)37-24)35-17(31)14-28-21(33)36-22(2,3)4/h10,15,18-20,29,32,34H,1,11-14H2,2-9H3,(H,28,33)/t15-,18-,19-,20-,24-,25-,26+,27-/m0/s1
InChIKeyDDRFQUADKMFVGU-DXADZBHCSA-N
MW525.64 g/mol
LogP2.02
Rot. Bonds4

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

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 57021717) has the molecular formula C27H43NO9 and a molecular weight of 525.64 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID57021717
Molecular FormulaC27H43NO9
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C27H43NO9/c1-10-24(7)13-16(30)27(34)25(8)15(29)11-12-23(5,6)19(25)18(20(32)26(27,9)37-24)35-17(31)14-28-21(33)36-22(2,3)4/h10,15,18-20,29,32,34H,1,11-14H2,2-9H3,(H,28,33)/t15-,18-,19-,20-,24-,25-,26+,27-/m0/s1
InChIKeyDDRFQUADKMFVGU-DXADZBHCSA-N
XLogP2.02
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate 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-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 57021717) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate 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](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is DDRFQUADKMFVGU-DXADZBHCSA-N. The full InChI is InChI=1S/C27H43NO9/c1-10-24(7)13-16(30)27(34)25(8)15(29)11-12-23(5,6)19(25)18(20(32)26(27,9)37-24)35-17(31)14-28-21(33)36-22(2,3)4/h10,15,18-20,29,32,34H,1,11-14H2,2-9H3,(H,28,33)/t15-,18-,19-,20-,24-,25-,26+,27-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 525.64 g/mol, XLogP of 2.02, 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-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 57021717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).