[(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-(azepan-1-yl)acetate

C28H45NO7 — CID 14190313

IUPAC[(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-(azepan-1-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)CN3CCCCCC3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C28H45NO7/c1-7-25(4)16-19(31)28(34)26(5)18(30)12-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)17-29-14-10-8-9-11-15-29/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3/t18-,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKeyWYMVQZKKULWCDD-SMIGQZBFSA-N
MW507.67 g/mol
LogP2.38
Rot. Bonds4

About [(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-(azepan-1-yl)acetate

[(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-(azepan-1-yl)acetate (PubChem CID 14190313) has the molecular formula C28H45NO7 and a molecular weight of 507.67 g/mol. Its IUPAC name is [(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-(azepan-1-yl)acetate.

Molecular Properties

Compound Name[(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-(azepan-1-yl)acetate
PubChem CID14190313
Molecular FormulaC28H45NO7
Molecular Weight507.67 g/mol
Exact Mass507.32
IUPAC Name[(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-(azepan-1-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)CN3CCCCCC3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C28H45NO7/c1-7-25(4)16-19(31)28(34)26(5)18(30)12-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)17-29-14-10-8-9-11-15-29/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3/t18-,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKeyWYMVQZKKULWCDD-SMIGQZBFSA-N
XLogP2.38
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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-(azepan-1-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)-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-(azepan-1-yl)acetate?
The IUPAC name of [(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-(azepan-1-yl)acetate (CID 14190313) is [(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-(azepan-1-yl)acetate.
What is the SMILES notation for [(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-(azepan-1-yl)acetate?
The canonical SMILES for [(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-(azepan-1-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)CN3CCCCCC3)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of [(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-(azepan-1-yl)acetate?
The InChIKey is WYMVQZKKULWCDD-SMIGQZBFSA-N. The full InChI is InChI=1S/C28H45NO7/c1-7-25(4)16-19(31)28(34)26(5)18(30)12-13-24(2,3)22(26)21(23(33)27(28,6)36-25)35-20(32)17-29-14-10-8-9-11-15-29/h7,18,21-23,30,33-34H,1,8-17H2,2-6H3/t18-,21-,22-,23-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(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-(azepan-1-yl)acetate?
[(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-(azepan-1-yl)acetate has a molecular weight of 507.67 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(azepan-1-yl)acetate is sourced from PubChem (CID 14190313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).