[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

C66H75NO11 — CID 163078525

IUPAC[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
SMILESCCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)OC5CC(OC(C)=O)C6Cc7cc(OC)c(O)cc7C(CO)C6(C=Cc6ccccc6)C6CCc7cc(O)c(OC)cc7C6C5)CCCCC4)cc23)c1
InChIInChI=1S/C66H75NO11/c1-5-76-27-13-26-67-39-43-16-12-17-44(28-43)52-34-49(70)29-45-18-20-48(33-51(45)52)65(23-10-7-11-24-65)64(73)78-50-35-55-53-38-63(75-4)59(71)31-46(53)19-21-56(55)66(25-22-42-14-8-6-9-15-42)57(61(36-50)77-41(2)69)30-47-32-62(74-3)60(72)37-54(47)58(66)40-68/h6,8-9,12,14-18,20,22,25,28-29,31-34,37-38,50,55-58,61,67-68,70-72H,5,7,10-11,13,19,21,23-24,26-27,30,35-36,39-40H2,1-4H3
InChIKeySXUZSEDYEFLIHB-UHFFFAOYSA-N
MW1058.32 g/mol
LogP11.99
Rot. Bonds17

About [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

[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 (PubChem CID 163078525) has the molecular formula C66H75NO11 and a molecular weight of 1058.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163078525
Molecular FormulaC66H75NO11
Molecular Weight1058.32 g/mol
Exact Mass1057.53
IUPAC Name[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
SMILESCCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)OC5CC(OC(C)=O)C6Cc7cc(OC)c(O)cc7C(CO)C6(C=Cc6ccccc6)C6CCc7cc(O)c(OC)cc7C6C5)CCCCC4)cc23)c1
InChIInChI=1S/C66H75NO11/c1-5-76-27-13-26-67-39-43-16-12-17-44(28-43)52-34-49(70)29-45-18-20-48(33-51(45)52)65(23-10-7-11-24-65)64(73)78-50-35-55-53-38-63(75-4)59(71)31-46(53)19-21-56(55)66(25-22-42-14-8-6-9-15-42)57(61(36-50)77-41(2)69)30-47-32-62(74-3)60(72)37-54(47)58(66)40-68/h6,8-9,12,14-18,20,22,25,28-29,31-34,37-38,50,55-58,61,67-68,70-72H,5,7,10-11,13,19,21,23-24,26-27,30,35-36,39-40H2,1-4H3
InChIKeySXUZSEDYEFLIHB-UHFFFAOYSA-N
XLogP11.99
TPSA173.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.32
LogP ≤ 511.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
[(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
[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-(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
(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
(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
[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
[(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
[(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate
CID 163100859
[(5aR,6S,8S,10S,11aS)-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] 3-phenylpropanoate
CID 163100858

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOCCCNCc1cccc(-c2cc(O)cc3ccc(C4(C(=O)OC5CC(OC(C)=O)C6Cc7cc(OC)c(O)cc7C(CO)C6(C=Cc6ccccc6)C6CCc7cc(O)c(OC)cc7C6C5)CCCCC4)cc23)c1.
What is the InChIKey of [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?
The InChIKey is SXUZSEDYEFLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75NO11/c1-5-76-27-13-26-67-39-43-16-12-17-44(28-43)52-34-49(70)29-45-18-20-48(33-51(45)52)65(23-10-7-11-24-65)64(73)78-50-35-55-53-38-63(75-4)59(71)31-46(53)19-21-56(55)66(25-22-42-14-8-6-9-15-42)57(61(36-50)77-41(2)69)30-47-32-62(74-3)60(72)37-54(47)58(66)40-68/h6,8-9,12,14-18,20,22,25,28-29,31-34,37-38,50,55-58,61,67-68,70-72H,5,7,10-11,13,19,21,23-24,26-27,30,35-36,39-40H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 1058.32 g/mol, XLogP of 11.99, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163078525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).