1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol

C69H57NO9 — CID 138964583

IUPAC1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(OC[C@@H](O)CN(C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C69H57NO9/c71-49(40-77-61-34-28-46-16-4-10-22-55(46)67(61)64-52-19-7-1-13-43(52)25-31-58(64)74)37-70(38-50(72)41-78-62-35-29-47-17-5-11-23-56(47)68(62)65-53-20-8-2-14-44(53)26-32-59(65)75)39-51(73)42-79-63-36-30-48-18-6-12-24-57(48)69(63)66-54-21-9-3-15-45(54)27-33-60(66)76/h1-36,49-51,71-76H,37-42H2/t49-,50-,51-/m0/s1
InChIKeyISEKNUGDQNWIHF-HTZDTEJJSA-N
MW1044.21 g/mol
LogP13.65
Rot. Bonds18

About 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol

1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol (PubChem CID 138964583) has the molecular formula C69H57NO9 and a molecular weight of 1044.21 g/mol. Its IUPAC name is 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol
PubChem CID138964583
Molecular FormulaC69H57NO9
Molecular Weight1044.21 g/mol
Exact Mass1043.40
IUPAC Name1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(OC[C@@H](O)CN(C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C69H57NO9/c71-49(40-77-61-34-28-46-16-4-10-22-55(46)67(61)64-52-19-7-1-13-43(52)25-31-58(64)74)37-70(38-50(72)41-78-62-35-29-47-17-5-11-23-56(47)68(62)65-53-20-8-2-14-44(53)26-32-59(65)75)39-51(73)42-79-63-36-30-48-18-6-12-24-57(48)69(63)66-54-21-9-3-15-45(54)27-33-60(66)76/h1-36,49-51,71-76H,37-42H2/t49-,50-,51-/m0/s1
InChIKeyISEKNUGDQNWIHF-HTZDTEJJSA-N
XLogP13.65
TPSA152.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.21
LogP ≤ 513.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol with MolForge

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Related Compounds

1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
CID 12008941
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-ol;sulfane
CID 160621443
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] hypofluorite
CID 155278938
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
CID 3525630
(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
CID 11049683
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
1-(2-ethenoxynaphthalen-1-yl)naphthalen-2-ol
CID 22935839
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
CID 15162418
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol (CID 138964583) is 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol is Oc1ccc2ccccc2c1-c1c(OC[C@@H](O)CN(C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C[C@H](O)COc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12.
What is the InChIKey of 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol?
The InChIKey is ISEKNUGDQNWIHF-HTZDTEJJSA-N. The full InChI is InChI=1S/C69H57NO9/c71-49(40-77-61-34-28-46-16-4-10-22-55(46)67(61)64-52-19-7-1-13-43(52)25-31-58(64)74)37-70(38-50(72)41-78-62-35-29-47-17-5-11-23-56(47)68(62)65-53-20-8-2-14-44(53)26-32-59(65)75)39-51(73)42-79-63-36-30-48-18-6-12-24-57(48)69(63)66-54-21-9-3-15-45(54)27-33-60(66)76/h1-36,49-51,71-76H,37-42H2/t49-,50-,51-/m0/s1.
What are the key properties of 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol?
1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol has a molecular weight of 1044.21 g/mol, XLogP of 13.65, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-3-[bis[(2S)-2-hydroxy-3-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]amino]-2-hydroxypropoxy]naphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 138964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).