[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate

C33H48N2O5S — CID 73353350

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H48N2O5S/c1-8-31(6)17-25(32(7)20(2)13-15-33(21(3)28(31)38)16-14-24(36)27(32)33)40-26(37)18-41-30(4,5)19-35-29(39)22-11-9-10-12-23(22)34/h8-12,20-21,25,27-28,38H,1,13-19,34H2,2-7H3,(H,35,39)/t20-,21+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyJVMDBHKMVUJRBC-TYFVDVEPSA-N
MW584.82 g/mol
LogP5.42
Rot. Bonds8

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate (PubChem CID 73353350) has the molecular formula C33H48N2O5S and a molecular weight of 584.82 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
PubChem CID73353350
Molecular FormulaC33H48N2O5S
Molecular Weight584.82 g/mol
Exact Mass584.33
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H48N2O5S/c1-8-31(6)17-25(32(7)20(2)13-15-33(21(3)28(31)38)16-14-24(36)27(32)33)40-26(37)18-41-30(4,5)19-35-29(39)22-11-9-10-12-23(22)34/h8-12,20-21,25,27-28,38H,1,13-19,34H2,2-7H3,(H,35,39)/t20-,21+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyJVMDBHKMVUJRBC-TYFVDVEPSA-N
XLogP5.42
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate (CID 73353350) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate?
The InChIKey is JVMDBHKMVUJRBC-TYFVDVEPSA-N. The full InChI is InChI=1S/C33H48N2O5S/c1-8-31(6)17-25(32(7)20(2)13-15-33(21(3)28(31)38)16-14-24(36)27(32)33)40-26(37)18-41-30(4,5)19-35-29(39)22-11-9-10-12-23(22)34/h8-12,20-21,25,27-28,38H,1,13-19,34H2,2-7H3,(H,35,39)/t20-,21+,25-,27+,28+,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate has a molecular weight of 584.82 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate is sourced from PubChem (CID 73353350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).