[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

C31H40O10 — CID 162856528

IUPAC[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C31H40O10/c1-16-20(34)13-31(37)27(38-14-19-10-8-7-9-11-19)25-29(6,21(35)12-22-30(25,15-39-22)41-18(3)33)26(36)24(40-17(2)32)23(16)28(31,4)5/h7-11,20-22,24-25,27,34-35,37H,12-15H2,1-6H3/t20-,21-,22-,24+,25+,27-,29+,30-,31+/m0/s1
InChIKeyBKASSTPDSANLBH-HNPVABJPSA-N
MW572.65 g/mol
LogP2.01
Rot. Bonds5

About [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (PubChem CID 162856528) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
PubChem CID162856528
Molecular FormulaC31H40O10
Molecular Weight572.65 g/mol
Exact Mass572.26
IUPAC Name[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C31H40O10/c1-16-20(34)13-31(37)27(38-14-19-10-8-7-9-11-19)25-29(6,21(35)12-22-30(25,15-39-22)41-18(3)33)26(36)24(40-17(2)32)23(16)28(31,4)5/h7-11,20-22,24-25,27,34-35,37H,12-15H2,1-6H3/t20-,21-,22-,24+,25+,27-,29+,30-,31+/m0/s1
InChIKeyBKASSTPDSANLBH-HNPVABJPSA-N
XLogP2.01
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate with MolForge

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Related Compounds

(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
CID 74074702
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 162820155
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 24867037
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15454995
[(1S,2S,4S,7S,9S,10R,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162828196
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158976676

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (CID 162856528) is [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The InChIKey is BKASSTPDSANLBH-HNPVABJPSA-N. The full InChI is InChI=1S/C31H40O10/c1-16-20(34)13-31(37)27(38-14-19-10-8-7-9-11-19)25-29(6,21(35)12-22-30(25,15-39-22)41-18(3)33)26(36)24(40-17(2)32)23(16)28(31,4)5/h7-11,20-22,24-25,27,34-35,37H,12-15H2,1-6H3/t20-,21-,22-,24+,25+,27-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
[(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate has a molecular weight of 572.65 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is sourced from PubChem (CID 162856528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).