[(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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate

C33H52N2O5S — CID 10129125

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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)C3CCCCN3)CC2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H52N2O5S/c1-6-31(4)19-26(32(5)21(2)10-14-33(22(3)29(31)38)15-11-25(36)28(32)33)40-27(37)20-41-23-12-17-35(18-13-23)30(39)24-9-7-8-16-34-24/h6,21-24,26,28-29,34,38H,1,7-20H2,2-5H3/t21-,22+,24?,26-,28?,29+,31-,32+,33+/m1/s1
InChIKeyICGLXBSBFAYFIA-QMMXTLKSSA-N
MW588.86 g/mol
LogP4.76
Rot. Bonds6

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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate

[(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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate (PubChem CID 10129125) has the molecular formula C33H52N2O5S and a molecular weight of 588.86 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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate.

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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate
PubChem CID10129125
Molecular FormulaC33H52N2O5S
Molecular Weight588.86 g/mol
Exact Mass588.36
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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)C3CCCCN3)CC2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H52N2O5S/c1-6-31(4)19-26(32(5)21(2)10-14-33(22(3)29(31)38)15-11-25(36)28(32)33)40-27(37)20-41-23-12-17-35(18-13-23)30(39)24-9-7-8-16-34-24/h6,21-24,26,28-29,34,38H,1,7-20H2,2-5H3/t21-,22+,24?,26-,28?,29+,31-,32+,33+/m1/s1
InChIKeyICGLXBSBFAYFIA-QMMXTLKSSA-N
XLogP4.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.86
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate 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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate?
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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate (CID 10129125) 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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate.
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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate?
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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)C3CCCCN3)CC2)[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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate?
The InChIKey is ICGLXBSBFAYFIA-QMMXTLKSSA-N. The full InChI is InChI=1S/C33H52N2O5S/c1-6-31(4)19-26(32(5)21(2)10-14-33(22(3)29(31)38)15-11-25(36)28(32)33)40-27(37)20-41-23-12-17-35(18-13-23)30(39)24-9-7-8-16-34-24/h6,21-24,26,28-29,34,38H,1,7-20H2,2-5H3/t21-,22+,24?,26-,28?,29+,31-,32+,33+/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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate?
[(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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate has a molecular weight of 588.86 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-(piperidine-2-carbonyl)piperidin-4-yl]sulfanylacetate is sourced from PubChem (CID 10129125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).