(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

C33H51NO7S — CID 123572395

IUPAC(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
SMILESC=CC1(C)CC(OC(=O)CSC2CCC(NC(=O)OC(C)(C)C)CC2O)C2(C)C(C)CC34C(=O)CCC3(C(C)C1O)C24
InChIInChI=1S/C33H51NO7S/c1-9-30(7)16-24(31(8)18(2)15-33-23(36)12-13-32(33,27(31)33)19(3)26(30)38)40-25(37)17-42-22-11-10-20(14-21(22)35)34-28(39)41-29(4,5)6/h9,18-22,24,26-27,35,38H,1,10-17H2,2-8H3,(H,34,39)
InChIKeyDQNLHTAWYIYGOG-UHFFFAOYSA-N
MW605.84 g/mol
LogP5.04
Rot. Bonds6

About (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

(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 (PubChem CID 123572395) has the molecular formula C33H51NO7S and a molecular weight of 605.84 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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate
PubChem CID123572395
Molecular FormulaC33H51NO7S
Molecular Weight605.84 g/mol
Exact Mass605.34
IUPAC Name(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
SMILESC=CC1(C)CC(OC(=O)CSC2CCC(NC(=O)OC(C)(C)C)CC2O)C2(C)C(C)CC34C(=O)CCC3(C(C)C1O)C24
InChIInChI=1S/C33H51NO7S/c1-9-30(7)16-24(31(8)18(2)15-33-23(36)12-13-32(33,27(31)33)19(3)26(30)38)40-25(37)17-42-22-11-10-20(14-21(22)35)34-28(39)41-29(4,5)6/h9,18-22,24,26-27,35,38H,1,10-17H2,2-8H3,(H,34,39)
InChIKeyDQNLHTAWYIYGOG-UHFFFAOYSA-N
XLogP5.04
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.84
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
CID 123967046
[(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
[(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,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
[(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
[(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-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate
CID 10217872
[(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
[(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
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939

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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate (CID 123572395) is (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.
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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate is C=CC1(C)CC(OC(=O)CSC2CCC(NC(=O)OC(C)(C)C)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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate?
The InChIKey is DQNLHTAWYIYGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO7S/c1-9-30(7)16-24(31(8)18(2)15-33-23(36)12-13-32(33,27(31)33)19(3)26(30)38)40-25(37)17-42-22-11-10-20(14-21(22)35)34-28(39)41-29(4,5)6/h9,18-22,24,26-27,35,38H,1,10-17H2,2-8H3,(H,34,39).
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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate?
(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 has a molecular weight of 605.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfanylacetate is sourced from PubChem (CID 123572395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).