[(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] N-(3-oxobut-1-enoxy)carbamate

C25H37NO9 — CID 173389951

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] N-(3-oxobut-1-enoxy)carbamate
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=CC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C25H37NO9/c1-8-22(5)13-16(29)25(32)23(6)15(28)9-11-21(3,4)18(23)17(30)19(24(25,7)35-22)34-20(31)26-33-12-10-14(2)27/h8,10,12,15,17-19,28,30,32H,1,9,11,13H2,2-7H3,(H,26,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyGASNFHNQOOIRFC-OCJTYSPUSA-N
MW495.57 g/mol
LogP1.72
Rot. Bonds5

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] N-(3-oxobut-1-enoxy)carbamate

[(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] N-(3-oxobut-1-enoxy)carbamate (PubChem CID 173389951) 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] N-(3-oxobut-1-enoxy)carbamate.

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] N-(3-oxobut-1-enoxy)carbamate
PubChem CID173389951
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] N-(3-oxobut-1-enoxy)carbamate
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=CC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C25H37NO9/c1-8-22(5)13-16(29)25(32)23(6)15(28)9-11-21(3,4)18(23)17(30)19(24(25,7)35-22)34-20(31)26-33-12-10-14(2)27/h8,10,12,15,17-19,28,30,32H,1,9,11,13H2,2-7H3,(H,26,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyGASNFHNQOOIRFC-OCJTYSPUSA-N
XLogP1.72
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] N-(3-oxobut-1-enoxy)carbamate 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] N-(3-oxobut-1-enoxy)carbamate?
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] N-(3-oxobut-1-enoxy)carbamate (CID 173389951) 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] N-(3-oxobut-1-enoxy)carbamate.
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] N-(3-oxobut-1-enoxy)carbamate?
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] N-(3-oxobut-1-enoxy)carbamate 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=CC(C)=O)[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] N-(3-oxobut-1-enoxy)carbamate?
The InChIKey is GASNFHNQOOIRFC-OCJTYSPUSA-N. The full InChI is InChI=1S/C25H37NO9/c1-8-22(5)13-16(29)25(32)23(6)15(28)9-11-21(3,4)18(23)17(30)19(24(25,7)35-22)34-20(31)26-33-12-10-14(2)27/h8,10,12,15,17-19,28,30,32H,1,9,11,13H2,2-7H3,(H,26,31)/t15-,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] N-(3-oxobut-1-enoxy)carbamate?
[(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] N-(3-oxobut-1-enoxy)carbamate has a molecular weight of 495.57 g/mol, XLogP of 1.72, 5 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] N-(3-oxobut-1-enoxy)carbamate is sourced from PubChem (CID 173389951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).