[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate

C26H30O10 — CID 13230957

IUPAC[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate
SMILESC=C1[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)[C@H](OC(C)=O)C(=O)C=C(C)[C@@H]3C[C@H]3OC(=O)C[C@@H]1[C@@]23COC(C)=O
InChIInChI=1S/C26H30O10/c1-11-7-18(30)24(35-15(5)29)25(6)16(11)8-19-26(10-33-13(3)27)17(9-20(31)36-19)12(2)22(34-14(4)28)21(32)23(25)26/h7,16-17,19,22-24H,2,8-10H2,1,3-6H3/t16-,17-,19+,22-,23+,24+,25-,26+/m0/s1
InChIKeySOZUNUPTAAMEBO-NUDPQWKMSA-N
MW502.52 g/mol
LogP1.64
Rot. Bonds4

About [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate

[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate (PubChem CID 13230957) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate
PubChem CID13230957
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate
SMILESC=C1[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)[C@H](OC(C)=O)C(=O)C=C(C)[C@@H]3C[C@H]3OC(=O)C[C@@H]1[C@@]23COC(C)=O
InChIInChI=1S/C26H30O10/c1-11-7-18(30)24(35-15(5)29)25(6)16(11)8-19-26(10-33-13(3)27)17(9-20(31)36-19)12(2)22(34-14(4)28)21(32)23(25)26/h7,16-17,19,22-24H,2,8-10H2,1,3-6H3/t16-,17-,19+,22-,23+,24+,25-,26+/m0/s1
InChIKeySOZUNUPTAAMEBO-NUDPQWKMSA-N
XLogP1.64
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate with MolForge

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Related Compounds

(+)-Quassin
CID 65571
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
CID 4998
1,2,12,20-Tetrahydroxypicras-3-ene-11,16-dione
CID 122723
Terretonin E
CID 45273302
Yadanziolide T
CID 56833962
(1R,2S,3S,7S,9R,13S,14R,15R,17S)-3,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11,16-trione
CID 76332506
diethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 52952006
dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 52952007
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(Z)-but-2-enoyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70683438
NCGC00380512-01_C28H40O9_1(2H)-Naphthalenone, 2,7-bis(acetyloxy)-4-[(3E)-2,5-bis(acetyloxy)-3-methyl-3-penten-1-yl]octahydro-4a,8,8-trimethyl-3-methylene-
CID 56776245
(1S,2S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 21630030
4,8,10,14-Tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione
CID 122222269

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate?
The IUPAC name of [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate (CID 13230957) is [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate is C=C1[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)[C@H](OC(C)=O)C(=O)C=C(C)[C@@H]3C[C@H]3OC(=O)C[C@@H]1[C@@]23COC(C)=O.
What is the InChIKey of [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate?
The InChIKey is SOZUNUPTAAMEBO-NUDPQWKMSA-N. The full InChI is InChI=1S/C26H30O10/c1-11-7-18(30)24(35-15(5)29)25(6)16(11)8-19-26(10-33-13(3)27)17(9-20(31)36-19)12(2)22(34-14(4)28)21(32)23(25)26/h7,16-17,19,22-24H,2,8-10H2,1,3-6H3/t16-,17-,19+,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate?
[(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate has a molecular weight of 502.52 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,7S,9R,13S,15S,17S)-3,15-diacetyloxy-2,6-dimethyl-14-methylidene-4,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-17-yl]methyl acetate is sourced from PubChem (CID 13230957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).