[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride

C28H44ClNO4S — CID 44533317

IUPAC[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.Cl
InChIInChI=1S/C28H43NO4S.ClH/c1-6-26(4)13-22(33-23(31)16-34-21-15-29-12-9-19(21)14-29)27(5)17(2)7-10-28(18(3)25(26)32)11-8-20(30)24(27)28;/h6,17-19,21-22,24-25,32H,1,7-16H2,2-5H3;1H/t17-,18+,19+,21+,22-,24?,25+,26-,27+,28+;/m1./s1
InChIKeyVGUHJVHWNRCMHN-DZKOFFNISA-N
MW526.18 g/mol
LogP4.75
Rot. Bonds5

About [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride

[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride (PubChem CID 44533317) has the molecular formula C28H44ClNO4S and a molecular weight of 526.18 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride
PubChem CID44533317
Molecular FormulaC28H44ClNO4S
Molecular Weight526.18 g/mol
Exact Mass525.27
IUPAC Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.Cl
InChIInChI=1S/C28H43NO4S.ClH/c1-6-26(4)13-22(33-23(31)16-34-21-15-29-12-9-19(21)14-29)27(5)17(2)7-10-28(18(3)25(26)32)11-8-20(30)24(27)28;/h6,17-19,21-22,24-25,32H,1,7-16H2,2-5H3;1H/t17-,18+,19+,21+,22-,24?,25+,26-,27+,28+;/m1./s1
InChIKeyVGUHJVHWNRCMHN-DZKOFFNISA-N
XLogP4.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.18
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride (CID 44533317) is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CN3CC[C@H]2C3)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.Cl.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is VGUHJVHWNRCMHN-DZKOFFNISA-N. The full InChI is InChI=1S/C28H43NO4S.ClH/c1-6-26(4)13-22(33-23(31)16-34-21-15-29-12-9-19(21)14-29)27(5)17(2)7-10-28(18(3)25(26)32)11-8-20(30)24(27)28;/h6,17-19,21-22,24-25,32H,1,7-16H2,2-5H3;1H/t17-,18+,19+,21+,22-,24?,25+,26-,27+,28+;/m1./s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride?
[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 526.18 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 44533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).