(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate

C28H43NO5S — CID 123967046

IUPAC(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
SMILESC=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CC34C(=O)CCC3(C(C)C1O)C24
InChIInChI=1S/C28H43NO5S/c1-6-25(4)13-21(34-22(32)14-35-19-8-7-17(29)11-18(19)30)26(5)15(2)12-28-20(31)9-10-27(28,24(26)28)16(3)23(25)33/h6,15-19,21,23-24,30,33H,1,7-14,29H2,2-5H3
InChIKeyCQZSFTVRKSQASH-UHFFFAOYSA-N
MW505.72 g/mol
LogP3.48
Rot. Bonds5

About (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate

(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate (PubChem CID 123967046) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate.

Molecular Properties

Compound Name(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
PubChem CID123967046
Molecular FormulaC28H43NO5S
Molecular Weight505.72 g/mol
Exact Mass505.29
IUPAC Name(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
SMILESC=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CC34C(=O)CCC3(C(C)C1O)C24
InChIInChI=1S/C28H43NO5S/c1-6-25(4)13-21(34-22(32)14-35-19-8-7-17(29)11-18(19)30)26(5)15(2)12-28-20(31)9-10-27(28,24(26)28)16(3)23(25)33/h6,15-19,21,23-24,30,33H,1,7-14,29H2,2-5H3
InChIKeyCQZSFTVRKSQASH-UHFFFAOYSA-N
XLogP3.48
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.72
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate with MolForge

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Related Compounds

(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate
CID 123572395
[(1R,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,13-tetramethyl-9-oxo-6-tricyclo[5.4.2.01,8]tridecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
CID 139397410
[(1R,2R,3S,4S,6R,7R,8R,13R)-4-ethenyl-3-hydroxy-2,4,7,13-tetramethyl-9-oxo-6-tricyclo[5.4.2.01,8]tridecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
CID 139397399
[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate
CID 155475859
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-hydroxy-5-methylcyclohexyl)sulfanylacetate
CID 163530704
[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-aminocyclohexyl)sulfanylacetate
CID 10206750
[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate
CID 59373839
[(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-[(1S,2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 44814410
[(2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 46180783
[(2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 46181093
[(2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,5S)-5-formamido-2-formyloxycyclohexyl]sulfanylacetate
CID 46181802
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 89007770

Frequently Asked Questions

What is the IUPAC name of (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate?
The IUPAC name of (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate (CID 123967046) is (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate.
What is the SMILES notation for (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate?
The canonical SMILES for (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate is C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CC34C(=O)CCC3(C(C)C1O)C24.
What is the InChIKey of (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate?
The InChIKey is CQZSFTVRKSQASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-6-25(4)13-21(34-22(32)14-35-19-8-7-17(29)11-18(19)30)26(5)15(2)12-28-20(31)9-10-27(28,24(26)28)16(3)23(25)33/h6,15-19,21,23-24,30,33H,1,7-14,29H2,2-5H3.
What are the key properties of (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate?
(11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate has a molecular weight of 505.72 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl) 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate is sourced from PubChem (CID 123967046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).