bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate

C62H52O24 — CID 139054195

IUPACbis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate
SMILESCCOC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O
InChIInChI=1S/2C29H22O11.C4H8O2/c2*1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4;1-3-6-4(2)5/h2*5-7,21,24-25,31-32H,8H2,1-4H3;3H2,1-2H3/t2*21-,24+,25-,28-,29+;/m11./s1
InChIKeyFMYDYOLYNAULGH-DOEQJHJCSA-N
MW1181.07 g/mol
LogP5.25
Rot. Bonds5

About bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate

bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate (PubChem CID 139054195) has the molecular formula C62H52O24 and a molecular weight of 1181.07 g/mol. Its IUPAC name is bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate.

Molecular Properties

Compound Namebis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate
PubChem CID139054195
Molecular FormulaC62H52O24
Molecular Weight1181.07 g/mol
Exact Mass1180.28
IUPAC Namebis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate
SMILESCCOC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O
InChIInChI=1S/2C29H22O11.C4H8O2/c2*1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4;1-3-6-4(2)5/h2*5-7,21,24-25,31-32H,8H2,1-4H3;3H2,1-2H3/t2*21-,24+,25-,28-,29+;/m11./s1
InChIKeyFMYDYOLYNAULGH-DOEQJHJCSA-N
XLogP5.25
TPSA359.58 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.07
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate with MolForge

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Related Compounds

(1S,2R,13R,14R,24S)-24-acetyl-10,19-dihydroxy-13-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 132526638
(4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl) acetate
CID 163064262
(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate
CID 163149065
[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
CID 139587409
(14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 156583170
3,9,19,24-tetrahydroxy-5-methoxy-17-methyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaene-7,15,21-trione
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pentadecakis(cyclohexane);ethyl acetate
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Frequently Asked Questions

What is the IUPAC name of bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate?
The IUPAC name of bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate (CID 139054195) is bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate.
What is the SMILES notation for bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate?
The canonical SMILES for bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate is CCOC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O.CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O.
What is the InChIKey of bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate?
The InChIKey is FMYDYOLYNAULGH-DOEQJHJCSA-N. The full InChI is InChI=1S/2C29H22O11.C4H8O2/c2*1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4;1-3-6-4(2)5/h2*5-7,21,24-25,31-32H,8H2,1-4H3;3H2,1-2H3/t2*21-,24+,25-,28-,29+;/m11./s1.
What are the key properties of bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate?
bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate has a molecular weight of 1181.07 g/mol, XLogP of 5.25, 5 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate is sourced from PubChem (CID 139054195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).