[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate

C34H52O7Si — CID 10897314

IUPAC[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
SMILESC=C(C)C[C@H](O)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1
InChIInChI=1S/C34H52O7Si/c1-19(2)15-28(37)31-20(3)34(41-42(8,9)10)30(40-31)18-27-25-12-11-23-16-24(38-21(4)35)13-14-32(23,6)26(25)17-29(33(27,34)7)39-22(5)36/h18,23-26,28-30,37H,1,11-17H2,2-10H3/t23-,24-,25+,26-,28-,29+,30-,32-,33+,34+/m0/s1
InChIKeyVRUCCMJEZWQOPL-QYLSVGQDSA-N
MW600.87 g/mol
LogP6.62
Rot. Bonds7

About [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate

[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate (PubChem CID 10897314) has the molecular formula C34H52O7Si and a molecular weight of 600.87 g/mol. Its IUPAC name is [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
PubChem CID10897314
Molecular FormulaC34H52O7Si
Molecular Weight600.87 g/mol
Exact Mass600.35
IUPAC Name[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
SMILESC=C(C)C[C@H](O)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1
InChIInChI=1S/C34H52O7Si/c1-19(2)15-28(37)31-20(3)34(41-42(8,9)10)30(40-31)18-27-25-12-11-23-16-24(38-21(4)35)13-14-32(23,6)26(25)17-29(33(27,34)7)39-22(5)36/h18,23-26,28-30,37H,1,11-17H2,2-10H3/t23-,24-,25+,26-,28-,29+,30-,32-,33+,34+/m0/s1
InChIKeyVRUCCMJEZWQOPL-QYLSVGQDSA-N
XLogP6.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate with MolForge

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Related Compounds

[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-7,9,13-trimethyl-6-[(1S)-3-methyl-1-methylsulfanylcarbothioyloxybut-3-enyl]-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate
CID 100962715
[(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate
CID 102038082
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 101262413
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 11239423
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 11248461
[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate
CID 25192666
[(3R,5R,8S,9R,10R,13S,17R)-10,13-dimethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125125299
[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 15542425
[8-(3-cyano-3-trimethylsilyloxypropyl)-4a,7-dimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 538486
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The IUPAC name of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate (CID 10897314) is [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate.
What is the SMILES notation for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The canonical SMILES for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate is C=C(C)C[C@H](O)C1=C(C)[C@@]2(O[Si](C)(C)C)[C@H](C=C3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@@]32C)O1.
What is the InChIKey of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
The InChIKey is VRUCCMJEZWQOPL-QYLSVGQDSA-N. The full InChI is InChI=1S/C34H52O7Si/c1-19(2)15-28(37)31-20(3)34(41-42(8,9)10)30(40-31)18-27-25-12-11-23-16-24(38-21(4)35)13-14-32(23,6)26(25)17-29(33(27,34)7)39-22(5)36/h18,23-26,28-30,37H,1,11-17H2,2-10H3/t23-,24-,25+,26-,28-,29+,30-,32-,33+,34+/m0/s1.
What are the key properties of [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate?
[(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate has a molecular weight of 600.87 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,8R,9R,10R,12S,13S,16S,18S)-10-acetyloxy-6-[(1S)-1-hydroxy-3-methylbut-3-enyl]-7,9,13-trimethyl-8-trimethylsilyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,6-dien-16-yl] acetate is sourced from PubChem (CID 10897314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).