[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate

C22H35NO4 — CID 10926937

IUPAC[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CC[C@H](N)[C@@]12C
InChIInChI=1S/C22H35NO4/c1-8-20(5)12-14(25)18-21(6)15(19(3,4)10-9-16(21)23)11-17(26-13(2)24)22(18,7)27-20/h8,15-18H,1,9-12,23H2,2-7H3/t15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyRNGSJOBUQCUUJJ-FNQAZOIESA-N
MW377.53 g/mol
LogP3.40
Rot. Bonds2

About [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate

[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate (PubChem CID 10926937) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
PubChem CID10926937
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CC[C@H](N)[C@@]12C
InChIInChI=1S/C22H35NO4/c1-8-20(5)12-14(25)18-21(6)15(19(3,4)10-9-16(21)23)11-17(26-13(2)24)22(18,7)27-20/h8,15-18H,1,9-12,23H2,2-7H3/t15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyRNGSJOBUQCUUJJ-FNQAZOIESA-N
XLogP3.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate with MolForge

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Related Compounds

[(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
(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 56628671
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
CID 18606519
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-acetyloxy-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-10-yl] acetate
CID 11190222
[(3R,4aR,6R,6aS,10aS,10bR)-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] 2-(dimethylamino)acetate;sulfurous acid
CID 70472009
2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
CID 175793664
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(3R,5R,6R,10R)-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
CID 146225314
(3R,4aS,5S,10S,10aR,10bR)-3-ethenyl-5,10-dihydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
CID 56610036

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The IUPAC name of [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate (CID 10926937) is [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CC[C@H](N)[C@@]12C.
What is the InChIKey of [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
The InChIKey is RNGSJOBUQCUUJJ-FNQAZOIESA-N. The full InChI is InChI=1S/C22H35NO4/c1-8-20(5)12-14(25)18-21(6)15(19(3,4)10-9-16(21)23)11-17(26-13(2)24)22(18,7)27-20/h8,15-18H,1,9-12,23H2,2-7H3/t15-,16-,17-,18+,20-,21+,22+/m0/s1.
What are the key properties of [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate?
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate has a molecular weight of 377.53 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 10926937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).