[(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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate

C36H54N2O9 — CID 15098752

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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIInChI=1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(43)30(35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/m0/s1
InChIKeyLRRICCZPJLNFNJ-LMEGHBGNSA-N
MW658.83 g/mol
LogP3.70
Rot. Bonds12

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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate (PubChem CID 15098752) has the molecular formula C36H54N2O9 and a molecular weight of 658.83 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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate
PubChem CID15098752
Molecular FormulaC36H54N2O9
Molecular Weight658.83 g/mol
Exact Mass658.38
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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIInChI=1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(43)30(35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/m0/s1
InChIKeyLRRICCZPJLNFNJ-LMEGHBGNSA-N
XLogP3.70
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate with MolForge

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Related Compounds

[(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] 2-formyloxyacetate
CID 14424434
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57021717
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] carbamate
CID 14800795
(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 67937848
[2-[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl]oxy]-2-oxoethyl] 2-(diethylamino)acetate
CID 11599773
[(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] acetate;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 67831689
3-(4-hydroxyphenyl)-N-[3-[4-[3-[3-(4-hydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
CID 101370520
5-[3-(4-hydroxyphenyl)propanoylamino]pentanamide
CID 130436786
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
3-(4-hydroxyphenyl)-N-(4-methylpentyl)propanamide
CID 143274718
[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 167995219

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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate (CID 15098752) 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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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)NCCCCCCNC(=O)CCc3ccc(O)cc3)[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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate?
The InChIKey is LRRICCZPJLNFNJ-LMEGHBGNSA-N. The full InChI is InChI=1S/C36H54N2O9/c1-7-33(4)22-26(41)36(45)34(5)25(40)18-19-32(2,3)29(34)28(43)30(35(36,6)47-33)46-31(44)38-21-11-9-8-10-20-37-27(42)17-14-23-12-15-24(39)16-13-23/h7,12-13,15-16,25,28-30,39-40,43,45H,1,8-11,14,17-22H2,2-6H3,(H,37,42)(H,38,44)/t25-,28-,29-,30-,33-,34-,35+,36-/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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate has a molecular weight of 658.83 g/mol, XLogP of 3.70, 12 rotatable bonds, 6 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-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]carbamate is sourced from PubChem (CID 15098752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).