[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate

C42H60O14 — CID 44592469

IUPAC[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate
SMILESC=C(C)[C@H](OC(=O)COC(C)=O)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COC(C)=O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)COC(C)=O
InChIInChI=1S/C42H60O14/c1-23(2)35(55-34(49)22-52-27(6)45)28(53-32(47)20-50-25(4)43)18-24(3)41-17-16-40(11)39(10)15-12-30-37(7,8)31(46)13-14-38(30,9)36(39)29(19-42(40,41)56-41)54-33(48)21-51-26(5)44/h24,28-30,35-36H,1,12-22H2,2-11H3/t24-,28+,29+,30+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChIKeyQCXAXEAJFJACAQ-WNGCHCBDSA-N
MW788.93 g/mol
LogP5.15
Rot. Bonds14

About [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate

[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate (PubChem CID 44592469) has the molecular formula C42H60O14 and a molecular weight of 788.93 g/mol. Its IUPAC name is [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate
PubChem CID44592469
Molecular FormulaC42H60O14
Molecular Weight788.93 g/mol
Exact Mass788.40
IUPAC Name[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate
SMILESC=C(C)[C@H](OC(=O)COC(C)=O)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COC(C)=O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)COC(C)=O
InChIInChI=1S/C42H60O14/c1-23(2)35(55-34(49)22-52-27(6)45)28(53-32(47)20-50-25(4)43)18-24(3)41-17-16-40(11)39(10)15-12-30-37(7,8)31(46)13-14-38(30,9)36(39)29(19-42(40,41)56-41)54-33(48)21-51-26(5)44/h24,28-30,35-36H,1,12-22H2,2-11H3/t24-,28+,29+,30+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChIKeyQCXAXEAJFJACAQ-WNGCHCBDSA-N
XLogP5.15
TPSA187.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate with MolForge

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Related Compounds

[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate
CID 44577631
[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-14-oxo-5-[(2R,4S,5R)-4,5,6-tris[(2-ethoxyacetyl)oxy]-6-methylheptan-2-yl]-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-ethoxyacetate
CID 44592465
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-bis[(2-methoxyacetyl)oxy]-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-methoxyacetate
CID 44592459
[(5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-6-methyl-4,5-di(pentanoyloxy)hept-6-en-2-yl]-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] pentanoate
CID 44592458
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
CID 102004739
(5R,8S,9S,10S,11S,14R)-17-[(2R)-4,4-dimethoxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155531556
[(3S,4S,6R)-2,4-dihydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
CID 5317289
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis(2-ethylbutanoyloxy)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 2-ethylbutanoate
CID 44592378
[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
[(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5R)-4,5-bis(cyclopentanecarbonyloxy)-6-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] cyclopentanecarboxylate
CID 44592385
[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate?
The IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate (CID 44592469) is [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate.
What is the SMILES notation for [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate?
The canonical SMILES for [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate is C=C(C)[C@H](OC(=O)COC(C)=O)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)COC(C)=O)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)COC(C)=O.
What is the InChIKey of [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate?
The InChIKey is QCXAXEAJFJACAQ-WNGCHCBDSA-N. The full InChI is InChI=1S/C42H60O14/c1-23(2)35(55-34(49)22-52-27(6)45)28(53-32(47)20-50-25(4)43)18-24(3)41-17-16-40(11)39(10)15-12-30-37(7,8)31(46)13-14-38(30,9)36(39)29(19-42(40,41)56-41)54-33(48)21-51-26(5)44/h24,28-30,35-36H,1,12-22H2,2-11H3/t24-,28+,29+,30+,35+,36+,38+,39+,40-,41-,42-/m1/s1.
What are the key properties of [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate?
[(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate has a molecular weight of 788.93 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,9S,10S,11S,16R)-5-[(2R,4S,5S)-4,5-bis[(2-acetyloxyacetyl)oxy]-6-methylhept-6-en-2-yl]-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] 2-acetyloxyacetate is sourced from PubChem (CID 44592469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).