(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate

C58H54O10 — CID 163060886

IUPAC(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
SMILESCOc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c(OC)cc4C4CC(OC(=O)Cc5ccc6cc(O)cc(-c7ccccc7)c6c5)CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43
InChIInChI=1S/C58H54O10/c1-31(59)67-53-27-41(68-56(64)18-32-13-14-36-20-40(60)25-43(42(36)17-32)34-10-5-4-6-11-34)26-46-44-29-55(66-3)51(62)23-37(44)21-47-50(61)30-48-45-28-52(63)54(65-2)24-38(45)22-49(53)58(48,57(46)47)39-16-15-33-9-7-8-12-35(33)19-39/h4-17,19-20,23-25,28-29,41,46-50,53,57,60-63H,18,21-22,26-27,30H2,1-3H3
InChIKeyBJNGUFFMBIGQGG-UHFFFAOYSA-N
MW911.06 g/mol
LogP10.20
Rot. Bonds8

About (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate

(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate (PubChem CID 163060886) has the molecular formula C58H54O10 and a molecular weight of 911.06 g/mol. Its IUPAC name is (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate.

Molecular Properties

Compound Name(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
PubChem CID163060886
Molecular FormulaC58H54O10
Molecular Weight911.06 g/mol
Exact Mass910.37
IUPAC Name(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
SMILESCOc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c(OC)cc4C4CC(OC(=O)Cc5ccc6cc(O)cc(-c7ccccc7)c6c5)CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43
InChIInChI=1S/C58H54O10/c1-31(59)67-53-27-41(68-56(64)18-32-13-14-36-20-40(60)25-43(42(36)17-32)34-10-5-4-6-11-34)26-46-44-29-55(66-3)51(62)23-37(44)21-47-50(61)30-48-45-28-52(63)54(65-2)24-38(45)22-49(53)58(48,57(46)47)39-16-15-33-9-7-8-12-35(33)19-39/h4-17,19-20,23-25,28-29,41,46-50,53,57,60-63H,18,21-22,26-27,30H2,1-3H3
InChIKeyBJNGUFFMBIGQGG-UHFFFAOYSA-N
XLogP10.20
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.06
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate with MolForge

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Related Compounds

(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(3,3-dihydroxypropyl)-1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
CID 162826833
[10-acetyloxy-25-(3,4-dihydronaphthalen-2-yl)-4,18,23-trihydroxy-5,17-dimethoxy-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl] 2-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]acetate
CID 163097225
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
CID 162833553
[(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate
CID 162839052
(12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate
CID 162834046
[(1R,2S,3S,11S,12R,14S,16S)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclopentane-1-carboxylate
CID 162833927
[(1S,2R,3R,11S,12R,14S,16R)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate
CID 163078526
[12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-7,19-dimethoxy-2-(2-phenylethenyl)-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclohexane-1-carboxylate
CID 163078525
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate
CID 163049758
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
CID 162913522
[(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
CID 162907101
[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
CID 163051440

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?
The IUPAC name of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate (CID 163060886) is (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate.
What is the SMILES notation for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?
The canonical SMILES for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate is COc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c(OC)cc4C4CC(OC(=O)Cc5ccc6cc(O)cc(-c7ccccc7)c6c5)CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43.
What is the InChIKey of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?
The InChIKey is BJNGUFFMBIGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54O10/c1-31(59)67-53-27-41(68-56(64)18-32-13-14-36-20-40(60)25-43(42(36)17-32)34-10-5-4-6-11-34)26-46-44-29-55(66-3)51(62)23-37(44)21-47-50(61)30-48-45-28-52(63)54(65-2)24-38(45)22-49(53)58(48,57(46)47)39-16-15-33-9-7-8-12-35(33)19-39/h4-17,19-20,23-25,28-29,41,46-50,53,57,60-63H,18,21-22,26-27,30H2,1-3H3.
What are the key properties of (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?
(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate has a molecular weight of 911.06 g/mol, XLogP of 10.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate is sourced from PubChem (CID 163060886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).