[[(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] propanoate

C24H37NO9 — CID 14800874

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] 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)NOC(=O)CC)[C@@]2(C)O1
InChIInChI=1S/C24H37NO9/c1-8-15(28)33-25-19(30)32-18-16(29)17-20(3,4)11-10-13(26)22(17,6)24(31)14(27)12-21(5,9-2)34-23(18,24)7/h9,13,16-18,26,29,31H,2,8,10-12H2,1,3-7H3,(H,25,30)/t13-,16-,17-,18-,21-,22-,23+,24-/m0/s1
InChIKeyZLVWTKXBTHHSEM-QFAPKPSXSA-N
MW483.56 g/mol
LogP1.55
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]oxycarbonylamino] 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]oxycarbonylamino] propanoate (PubChem CID 14800874) has the molecular formula C24H37NO9 and a molecular weight of 483.56 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] 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]oxycarbonylamino] propanoate
PubChem CID14800874
Molecular FormulaC24H37NO9
Molecular Weight483.56 g/mol
Exact Mass483.25
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] 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)NOC(=O)CC)[C@@]2(C)O1
InChIInChI=1S/C24H37NO9/c1-8-15(28)33-25-19(30)32-18-16(29)17-20(3,4)11-10-13(26)22(17,6)24(31)14(27)12-21(5,9-2)34-23(18,24)7/h9,13,16-18,26,29,31H,2,8,10-12H2,1,3-7H3,(H,25,30)/t13-,16-,17-,18-,21-,22-,23+,24-/m0/s1
InChIKeyZLVWTKXBTHHSEM-QFAPKPSXSA-N
XLogP1.55
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 51.55
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] 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]oxycarbonylamino] 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]oxycarbonylamino] propanoate (CID 14800874) 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] 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]oxycarbonylamino] 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]oxycarbonylamino] 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)NOC(=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]oxycarbonylamino] propanoate?
The InChIKey is ZLVWTKXBTHHSEM-QFAPKPSXSA-N. The full InChI is InChI=1S/C24H37NO9/c1-8-15(28)33-25-19(30)32-18-16(29)17-20(3,4)11-10-13(26)22(17,6)24(31)14(27)12-21(5,9-2)34-23(18,24)7/h9,13,16-18,26,29,31H,2,8,10-12H2,1,3-7H3,(H,25,30)/t13-,16-,17-,18-,21-,22-,23+,24-/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] 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]oxycarbonylamino] propanoate has a molecular weight of 483.56 g/mol, XLogP of 1.55, 3 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] propanoate is sourced from PubChem (CID 14800874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).