[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate

C23H38O8 — CID 139051644

IUPAC[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
SMILESCO[C@@H]1[C@H]2C(C)=C3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](OC(C)=O)[C@]2(O)C(C)(C)[C@H]1O)C[C@@]4(C)O.O
InChIInChI=1S/C23H36O7.H2O/c1-11-13-7-8-14-18(25)22(13,10-21(14,5)27)9-15(30-12(2)24)23(28)16(11)17(29-6)19(26)20(23,3)4;/h14-19,25-28H,7-10H2,1-6H3;1H2/t14-,15-,16-,17-,18-,19+,21-,22+,23-;/m1./s1
InChIKeyDBKYZDXPLHRKRU-KOAVFMDTSA-N
MW442.55 g/mol
LogP0.49
Rot. Bonds2

About [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate

[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate (PubChem CID 139051644) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate.

Molecular Properties

Compound Name[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
PubChem CID139051644
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
SMILESCO[C@@H]1[C@H]2C(C)=C3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](OC(C)=O)[C@]2(O)C(C)(C)[C@H]1O)C[C@@]4(C)O.O
InChIInChI=1S/C23H36O7.H2O/c1-11-13-7-8-14-18(25)22(13,10-21(14,5)27)9-15(30-12(2)24)23(28)16(11)17(29-6)19(26)20(23,3)4;/h14-19,25-28H,7-10H2,1-6H3;1H2/t14-,15-,16-,17-,18-,19+,21-,22+,23-;/m1./s1
InChIKeyDBKYZDXPLHRKRU-KOAVFMDTSA-N
XLogP0.49
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate with MolForge

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Related Compounds

[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 23251836
[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
CID 155519437
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 16758011
(17-acetyl-11-acetyloxy-9-hydroxy-10-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl)methyl acetate
CID 537201
[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
[(1R,4S,5R,6R,7S,8S,9S,11R,13R)-6,9-dihydroxy-7-methoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 135021783
[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 139203564
[(1S,3S,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 137078284
[(1S,3R,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 15559576
(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate
CID 634088
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate?
The IUPAC name of [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate (CID 139051644) is [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate.
What is the SMILES notation for [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate?
The canonical SMILES for [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate is CO[C@@H]1[C@H]2C(C)=C3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](OC(C)=O)[C@]2(O)C(C)(C)[C@H]1O)C[C@@]4(C)O.O.
What is the InChIKey of [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate?
The InChIKey is DBKYZDXPLHRKRU-KOAVFMDTSA-N. The full InChI is InChI=1S/C23H36O7.H2O/c1-11-13-7-8-14-18(25)22(13,10-21(14,5)27)9-15(30-12(2)24)23(28)16(11)17(29-6)19(26)20(23,3)4;/h14-19,25-28H,7-10H2,1-6H3;1H2/t14-,15-,16-,17-,18-,19+,21-,22+,23-;/m1./s1.
What are the key properties of [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate?
[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate has a molecular weight of 442.55 g/mol, XLogP of 0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate is sourced from PubChem (CID 139051644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).