[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate

C23H34O5 — CID 177456196

IUPAC[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@@]13CC(OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]1(C)[C@@H]3C2
InChIInChI=1S/C23H34O5/c1-14(24)28-16-13-22-11-8-15(19(25)23(22,26-5)27-6)12-17(22)21(4)10-7-9-20(2,3)18(16)21/h8,11,15-18H,7,9-10,12-13H2,1-6H3/t15-,16?,17-,18+,21-,22-/m0/s1
InChIKeyXENDQIACMHPLDH-IPUFFSCUSA-N
MW390.52 g/mol
LogP3.90
Rot. Bonds3

About [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate

[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate (PubChem CID 177456196) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate.

Molecular Properties

Compound Name[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
PubChem CID177456196
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
SMILESCOC1(OC)C(=O)[C@H]2C=C[C@@]13CC(OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]1(C)[C@@H]3C2
InChIInChI=1S/C23H34O5/c1-14(24)28-16-13-22-11-8-15(19(25)23(22,26-5)27-6)12-17(22)21(4)10-7-9-20(2,3)18(16)21/h8,11,15-18H,7,9-10,12-13H2,1-6H3/t15-,16?,17-,18+,21-,22-/m0/s1
InChIKeyXENDQIACMHPLDH-IPUFFSCUSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate with MolForge

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Related Compounds

[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
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Chevalone C
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[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 122218812
(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate
CID 68868
4,8,10,14-Tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione
CID 122222269
CID 21672650
CID 21672650
(2R,19R)methyl 2-acetyloxy-19-hydroxyl-3-oxo-urs-12-en-28-carboxylate
CID 70684922
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
CID 70687078
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 137659608
methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
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methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
CID 162655825
butyl 3-[(1R,2R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
CID 162666660

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The IUPAC name of [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate (CID 177456196) is [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate.
What is the SMILES notation for [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The canonical SMILES for [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate is COC1(OC)C(=O)[C@H]2C=C[C@@]13CC(OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]1(C)[C@@H]3C2.
What is the InChIKey of [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The InChIKey is XENDQIACMHPLDH-IPUFFSCUSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(24)28-16-13-22-11-8-15(19(25)23(22,26-5)27-6)12-17(22)21(4)10-7-9-20(2,3)18(16)21/h8,11,15-18H,7,9-10,12-13H2,1-6H3/t15-,16?,17-,18+,21-,22-/m0/s1.
What are the key properties of [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate has a molecular weight of 390.52 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate is sourced from PubChem (CID 177456196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).