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

C30H47NO8 — CID 10769003

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 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)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C30H47NO8/c1-8-27(5)16-21(34)30(36)28(6)20(33)14-15-26(3,4)23(28)22(24(37-18(2)32)29(30,7)39-27)38-25(35)31-17-19-12-10-9-11-13-19/h8,19-20,22-24,33,36H,1,9-17H2,2-7H3,(H,31,35)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyOBJZIYFSENTWIJ-WYEYVKMPSA-N
MW549.71 g/mol
LogP3.83
Rot. Bonds5

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

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (PubChem CID 10769003) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
PubChem CID10769003
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 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)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C30H47NO8/c1-8-27(5)16-21(34)30(36)28(6)20(33)14-15-26(3,4)23(28)22(24(37-18(2)32)29(30,7)39-27)38-25(35)31-17-19-12-10-9-11-13-19/h8,19-20,22-24,33,36H,1,9-17H2,2-7H3,(H,31,35)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyOBJZIYFSENTWIJ-WYEYVKMPSA-N
XLogP3.83
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (CID 10769003) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 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)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The InChIKey is OBJZIYFSENTWIJ-WYEYVKMPSA-N. The full InChI is InChI=1S/C30H47NO8/c1-8-27(5)16-21(34)30(36)28(6)20(33)14-15-26(3,4)23(28)22(24(37-18(2)32)29(30,7)39-27)38-25(35)31-17-19-12-10-9-11-13-19/h8,19-20,22-24,33,36H,1,9-17H2,2-7H3,(H,31,35)/t20-,22-,23-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate has a molecular weight of 549.71 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(cyclohexylmethylcarbamoyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 10769003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).