[(3R,4aR,10S,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;hydrochloride

C28H46ClNO7 — CID 45260334

IUPAC[(3R,4aR,10S,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;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCCCCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C28H45NO7.ClH/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;1H/t18-,21?,22?,23?,25-,26?,27+,28-;/m0./s1
InChIKeyZIBUGXFILLRDCD-JYEHCRDVSA-N
MW544.13 g/mol
LogP2.80
Rot. Bonds4

About [(3R,4aR,10S,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;hydrochloride

[(3R,4aR,10S,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;hydrochloride (PubChem CID 45260334) has the molecular formula C28H46ClNO7 and a molecular weight of 544.13 g/mol. Its IUPAC name is [(3R,4aR,10S,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;hydrochloride.

Molecular Properties

Compound Name[(3R,4aR,10S,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;hydrochloride
PubChem CID45260334
Molecular FormulaC28H46ClNO7
Molecular Weight544.13 g/mol
Exact Mass543.30
IUPAC Name[(3R,4aR,10S,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;hydrochloride
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCCCCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
InChIInChI=1S/C28H45NO7.ClH/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;1H/t18-,21?,22?,23?,25-,26?,27+,28-;/m0./s1
InChIKeyZIBUGXFILLRDCD-JYEHCRDVSA-N
XLogP2.80
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.13
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,10S,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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,10S,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;hydrochloride?
The IUPAC name of [(3R,4aR,10S,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;hydrochloride (CID 45260334) is [(3R,4aR,10S,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;hydrochloride.
What is the SMILES notation for [(3R,4aR,10S,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;hydrochloride?
The canonical SMILES for [(3R,4aR,10S,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;hydrochloride is C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4CCCCCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl.
What is the InChIKey of [(3R,4aR,10S,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;hydrochloride?
The InChIKey is ZIBUGXFILLRDCD-JYEHCRDVSA-N. The full InChI is InChI=1S/C28H45NO7.ClH/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;1H/t18-,21?,22?,23?,25-,26?,27+,28-;/m0./s1.
What are the key properties of [(3R,4aR,10S,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;hydrochloride?
[(3R,4aR,10S,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;hydrochloride has a molecular weight of 544.13 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,10S,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;hydrochloride is sourced from PubChem (CID 45260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).