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

C27H44N2O8 — CID 70403275

IUPAC[(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(N)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@@](O)(OC(=O)CNC(C)(C)C)[C@@]12C
InChIInChI=1S/C27H44N2O8/c1-10-24(7)13-15(30)18-25(8)19(17(32)20(35-21(28)33)26(18,9)37-24)23(5,6)11-12-27(25,34)36-16(31)14-29-22(2,3)4/h10,17-20,29,32,34H,1,11-14H2,2-9H3,(H2,28,33)/t17-,18+,19-,20-,24-,25+,26-,27+/m0/s1
InChIKeyURWKKENUUHRKMW-QBSFTSPQSA-N
MW524.66 g/mol
LogP2.20
Rot. Bonds5

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

[(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate (PubChem CID 70403275) has the molecular formula C27H44N2O8 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate.

Molecular Properties

Compound Name[(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate
PubChem CID70403275
Molecular FormulaC27H44N2O8
Molecular Weight524.66 g/mol
Exact Mass524.31
IUPAC Name[(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(N)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@@](O)(OC(=O)CNC(C)(C)C)[C@@]12C
InChIInChI=1S/C27H44N2O8/c1-10-24(7)13-15(30)18-25(8)19(17(32)20(35-21(28)33)26(18,9)37-24)23(5,6)11-12-27(25,34)36-16(31)14-29-22(2,3)4/h10,17-20,29,32,34H,1,11-14H2,2-9H3,(H2,28,33)/t17-,18+,19-,20-,24-,25+,26-,27+/m0/s1
InChIKeyURWKKENUUHRKMW-QBSFTSPQSA-N
XLogP2.20
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate?
The IUPAC name of [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate (CID 70403275) is [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate.
What is the SMILES notation for [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate?
The canonical SMILES for [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(N)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@@](O)(OC(=O)CNC(C)(C)C)[C@@]12C.
What is the InChIKey of [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate?
The InChIKey is URWKKENUUHRKMW-QBSFTSPQSA-N. The full InChI is InChI=1S/C27H44N2O8/c1-10-24(7)13-15(30)18-25(8)19(17(32)20(35-21(28)33)26(18,9)37-24)23(5,6)11-12-27(25,34)36-16(31)14-29-22(2,3)4/h10,17-20,29,32,34H,1,11-14H2,2-9H3,(H2,28,33)/t17-,18+,19-,20-,24-,25+,26-,27+/m0/s1.
What are the key properties of [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate?
[(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate has a molecular weight of 524.66 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,6S,6aS,10R,10aS,10bR)-5-carbamoyloxy-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10b-hexahydro-2H-benzo[f]chromen-10-yl] 2-(tert-butylamino)acetate is sourced from PubChem (CID 70403275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).