[(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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate

C30H47NO4S — CID 171357528

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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCC3CCC2N3C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-23-11-9-20-8-10-21(23)31(20)6)29(5)18(2)12-14-30(19(3)27(28)34)15-13-22(32)26(29)30/h7,18-21,23-24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20?,21?,23-,24-,26?,27+,28-,29+,30+/m1/s1
InChIKeyXPDWSVPFMYOLIJ-MOLMKHOXSA-N
MW517.78 g/mol
LogP5.25
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate

[(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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate (PubChem CID 171357528) has the molecular formula C30H47NO4S and a molecular weight of 517.78 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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate.

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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate
PubChem CID171357528
Molecular FormulaC30H47NO4S
Molecular Weight517.78 g/mol
Exact Mass517.32
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCC3CCC2N3C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-23-11-9-20-8-10-21(23)31(20)6)29(5)18(2)12-14-30(19(3)27(28)34)15-13-22(32)26(29)30/h7,18-21,23-24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20?,21?,23-,24-,26?,27+,28-,29+,30+/m1/s1
InChIKeyXPDWSVPFMYOLIJ-MOLMKHOXSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 55.25
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate 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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate?
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate (CID 171357528) 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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate.
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate?
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCC3CCC2N3C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate?
The InChIKey is XPDWSVPFMYOLIJ-MOLMKHOXSA-N. The full InChI is InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-23-11-9-20-8-10-21(23)31(20)6)29(5)18(2)12-14-30(19(3)27(28)34)15-13-22(32)26(29)30/h7,18-21,23-24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20?,21?,23-,24-,26?,27+,28-,29+,30+/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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate?
[(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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate has a molecular weight of 517.78 g/mol, XLogP of 5.25, 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-[[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]sulfanyl]acetate is sourced from PubChem (CID 171357528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).