[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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

C27H44N2O8 — CID 10577997

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C27H44N2O8/c1-10-24(5)15-18(32)27(34)25(6)17(31)11-12-23(3,4)20(25)19(36-22(33)28-13-14-29(8)9)21(35-16(2)30)26(27,7)37-24/h10,17,19-21,31,34H,1,11-15H2,2-9H3,(H,28,33)/t17-,19-,20-,21-,24-,25-,26+,27-/m0/s1
InChIKeyAWEQLLOTRXAUBW-UAHSCVOVSA-N
MW524.66 g/mol
LogP1.82
Rot. Bonds6

About [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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 10577997) has the molecular formula C27H44N2O8 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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 CID10577997
Molecular FormulaC27H44N2O8
Molecular Weight524.66 g/mol
Exact Mass524.31
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIInChI=1S/C27H44N2O8/c1-10-24(5)15-18(32)27(34)25(6)17(31)11-12-23(3,4)20(25)19(36-22(33)28-13-14-29(8)9)21(35-16(2)30)26(27,7)37-24/h10,17,19-21,31,34H,1,11-15H2,2-9H3,(H,28,33)/t17-,19-,20-,21-,24-,25-,26+,27-/m0/s1
InChIKeyAWEQLLOTRXAUBW-UAHSCVOVSA-N
XLogP1.82
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 51.82
H-Bond Donors ≤ 53
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)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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 10577997) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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 AWEQLLOTRXAUBW-UAHSCVOVSA-N. The full InChI is InChI=1S/C27H44N2O8/c1-10-24(5)15-18(32)27(34)25(6)17(31)11-12-23(3,4)20(25)19(36-22(33)28-13-14-29(8)9)21(35-16(2)30)26(27,7)37-24/h10,17,19-21,31,34H,1,11-15H2,2-9H3,(H,28,33)/t17-,19-,20-,21-,24-,25-,26+,27-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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-[2-(dimethylamino)ethylcarbamoyloxy]-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 524.66 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 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)-6-[2-(dimethylamino)ethylcarbamoyloxy]-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 10577997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).