[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate

C32H44O6 — CID 76764670

IUPAC[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)O[C@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)OC(=O)C=C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C32H44O6/c1-18(33)37-30(6)19-15-20(22(16-19)36-26(30)35)21-9-11-29(5)24-8-7-23-27(2,3)38-25(34)10-12-31(23)17-32(24,31)14-13-28(21,29)4/h10,12,19-24H,7-9,11,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24?,28-,29+,30-,31-,32+/m1/s1
InChIKeyUARKGWZSWZNNEG-OXHPJVHASA-N
MW524.70 g/mol
LogP5.77
Rot. Bonds2

About [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate

[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 76764670) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID76764670
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)O[C@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)OC(=O)C=C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C32H44O6/c1-18(33)37-30(6)19-15-20(22(16-19)36-26(30)35)21-9-11-29(5)24-8-7-23-27(2,3)38-25(34)10-12-31(23)17-32(24,31)14-13-28(21,29)4/h10,12,19-24H,7-9,11,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24?,28-,29+,30-,31-,32+/m1/s1
InChIKeyUARKGWZSWZNNEG-OXHPJVHASA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate with MolForge

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Related Compounds

(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 52921485
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 71551701
[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 102450237
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 162903583
15-(7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 74348235
(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 24896937
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 146682376
(1S,3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 162967140
(3R,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
CID 163190136
[(1S,2R,4S,7R,8S,11S,12R,18R,20S)-7-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162954921

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate (CID 76764670) is [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate is CC(=O)O[C@@]1(C)C(=O)O[C@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)OC(=O)C=C[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is UARKGWZSWZNNEG-OXHPJVHASA-N. The full InChI is InChI=1S/C32H44O6/c1-18(33)37-30(6)19-15-20(22(16-19)36-26(30)35)21-9-11-29(5)24-8-7-23-27(2,3)38-25(34)10-12-31(23)17-32(24,31)14-13-28(21,29)4/h10,12,19-24H,7-9,11,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24?,28-,29+,30-,31-,32+/m1/s1.
What are the key properties of [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 524.70 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 76764670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).