[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate

C26H34O8 — CID 102599769

IUPAC[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C[C@@]23CC[C@@H]4C5=CC(=O)O[C@]5(OC(C)=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C26H34O8/c1-15(27)31-14-25(32-16(2)28)13-24-8-7-19-20-11-22(30)34-26(20,33-17(3)29)10-9-23(19,4)21(24)6-5-18(25)12-24/h11,18-19,21H,5-10,12-14H2,1-4H3/t18-,19-,21+,23-,24+,25+,26-/m1/s1
InChIKeyBUDJISLVIBLGGA-SZVZNVKZSA-N
MW474.55 g/mol
LogP3.61
Rot. Bonds4

About [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate

[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate (PubChem CID 102599769) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate
PubChem CID102599769
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(OC(C)=O)C[C@@]23CC[C@@H]4C5=CC(=O)O[C@]5(OC(C)=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C26H34O8/c1-15(27)31-14-25(32-16(2)28)13-24-8-7-19-20-11-22(30)34-26(20,33-17(3)29)10-9-23(19,4)21(24)6-5-18(25)12-24/h11,18-19,21H,5-10,12-14H2,1-4H3/t18-,19-,21+,23-,24+,25+,26-/m1/s1
InChIKeyBUDJISLVIBLGGA-SZVZNVKZSA-N
XLogP3.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate with MolForge

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Related Compounds

[(1R,3R,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-17-(acetyloxymethyl)-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-3-yl] 4-bromobenzoate
CID 139122653
(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11501148
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11595156
(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate
CID 3260293
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 102287784
3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 72733127
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
CID 72679251
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 132561166
[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 138978791

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate?
The IUPAC name of [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate (CID 102599769) is [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate?
The canonical SMILES for [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate is CC(=O)OC[C@@]1(OC(C)=O)C[C@@]23CC[C@@H]4C5=CC(=O)O[C@]5(OC(C)=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate?
The InChIKey is BUDJISLVIBLGGA-SZVZNVKZSA-N. The full InChI is InChI=1S/C26H34O8/c1-15(27)31-14-25(32-16(2)28)13-24-8-7-19-20-11-22(30)34-26(20,33-17(3)29)10-9-23(19,4)21(24)6-5-18(25)12-24/h11,18-19,21H,5-10,12-14H2,1-4H3/t18-,19-,21+,23-,24+,25+,26-/m1/s1.
What are the key properties of [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate?
[(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate has a molecular weight of 474.55 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,9R,12S,13R,16R,17R)-9,17-diacetyloxy-12-methyl-7-oxo-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-17-yl]methyl acetate is sourced from PubChem (CID 102599769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).