methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate

C50H56N2O12 — CID 86586010

IUPACmethyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCCCC4)cc3)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H56N2O12/c1-32-42-29-41(61-31-37-13-9-8-10-14-37)23-24-43(42)52(30-36-15-19-39(20-16-36)60-28-27-51-25-11-6-7-12-26-51)44(32)38-17-21-40(22-18-38)63-48-50(58,34(3)54)49(57,33(2)53)46(62-35(4)55)45(64-48)47(56)59-5/h8-10,13-24,29,45-46,48,57-58H,6-7,11-12,25-28,30-31H2,1-5H3/t45-,46+,48+,49-,50-/m0/s1
InChIKeyRGHHHPBDBKQKGZ-DZAMEZIUSA-N
MW877.00 g/mol
LogP6.35
Rot. Bonds16

About methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 86586010) has the molecular formula C50H56N2O12 and a molecular weight of 877.00 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID86586010
Molecular FormulaC50H56N2O12
Molecular Weight877.00 g/mol
Exact Mass876.38
IUPAC Namemethyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCCCC4)cc3)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H56N2O12/c1-32-42-29-41(61-31-37-13-9-8-10-14-37)23-24-43(42)52(30-36-15-19-39(20-16-36)60-28-27-51-25-11-6-7-12-26-51)44(32)38-17-21-40(22-18-38)63-48-50(58,34(3)54)49(57,33(2)53)46(62-35(4)55)45(64-48)47(56)59-5/h8-10,13-24,29,45-46,48,57-58H,6-7,11-12,25-28,30-31H2,1-5H3/t45-,46+,48+,49-,50-/m0/s1
InChIKeyRGHHHPBDBKQKGZ-DZAMEZIUSA-N
XLogP6.35
TPSA172.29 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.00
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
CID 18731801
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
actinium;methyl 6-[4-[3,5-dimethyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 18731798
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylic acid
CID 18731784
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
CID 153406432
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate (CID 86586010) is methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCCCC4)cc3)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is RGHHHPBDBKQKGZ-DZAMEZIUSA-N. The full InChI is InChI=1S/C50H56N2O12/c1-32-42-29-41(61-31-37-13-9-8-10-14-37)23-24-43(42)52(30-36-15-19-39(20-16-36)60-28-27-51-25-11-6-7-12-26-51)44(32)38-17-21-40(22-18-38)63-48-50(58,34(3)54)49(57,33(2)53)46(62-35(4)55)45(64-48)47(56)59-5/h8-10,13-24,29,45-46,48,57-58H,6-7,11-12,25-28,30-31H2,1-5H3/t45-,46+,48+,49-,50-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 877.00 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 86586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).