5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C98H106N2O6 — CID 50993925

IUPAC5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESC[C@@H](N[C@H](c1ccccc1)c1c(OCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCOc2ccc4ccccc4c2[C@H](N[C@H](C)c2ccccc2)c2ccccc2)Cc2cc(C(C)(C)C)cc(c2O)C3)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C98H106N2O6/c1-63(65-31-19-15-20-32-65)99-89(69-37-23-17-24-38-69)87-83-41-29-27-35-67(83)43-45-85(87)103-47-49-105-93-75-51-71-55-79(95(3,4)5)57-73(91(71)101)53-77-61-82(98(12,13)14)62-78(54-74-58-80(96(6,7)8)56-72(92(74)102)52-76(93)60-81(59-75)97(9,10)11)94(77)106-50-48-104-86-46-44-68-36-28-30-42-84(68)88(86)90(70-39-25-18-26-40-70)100-64(2)66-33-21-16-22-34-66/h15-46,55-64,89-90,99-102H,47-54H2,1-14H3/t63-,64-,89-,90-/m1/s1
InChIKeyJFTWGDLALXHPBJ-PZQMCKETSA-N
MW1407.93 g/mol
LogP23.07
Rot. Bonds20

About 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 50993925) has the molecular formula C98H106N2O6 and a molecular weight of 1407.93 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
PubChem CID50993925
Molecular FormulaC98H106N2O6
Molecular Weight1407.93 g/mol
Exact Mass1406.81
IUPAC Name5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESC[C@@H](N[C@H](c1ccccc1)c1c(OCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCOc2ccc4ccccc4c2[C@H](N[C@H](C)c2ccccc2)c2ccccc2)Cc2cc(C(C)(C)C)cc(c2O)C3)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C98H106N2O6/c1-63(65-31-19-15-20-32-65)99-89(69-37-23-17-24-38-69)87-83-41-29-27-35-67(83)43-45-85(87)103-47-49-105-93-75-51-71-55-79(95(3,4)5)57-73(91(71)101)53-77-61-82(98(12,13)14)62-78(54-74-58-80(96(6,7)8)56-72(92(74)102)52-76(93)60-81(59-75)97(9,10)11)94(77)106-50-48-104-86-46-44-68-36-28-30-42-84(68)88(86)90(70-39-25-18-26-40-70)100-64(2)66-33-21-16-22-34-66/h15-46,55-64,89-90,99-102H,47-54H2,1-14H3/t63-,64-,89-,90-/m1/s1
InChIKeyJFTWGDLALXHPBJ-PZQMCKETSA-N
XLogP23.07
TPSA101.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001407.93
LogP ≤ 523.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 50993925) is 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is C[C@@H](N[C@H](c1ccccc1)c1c(OCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCOc2ccc4ccccc4c2[C@H](N[C@H](C)c2ccccc2)c2ccccc2)Cc2cc(C(C)(C)C)cc(c2O)C3)ccc2ccccc12)c1ccccc1.
What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The InChIKey is JFTWGDLALXHPBJ-PZQMCKETSA-N. The full InChI is InChI=1S/C98H106N2O6/c1-63(65-31-19-15-20-32-65)99-89(69-37-23-17-24-38-69)87-83-41-29-27-35-67(83)43-45-85(87)103-47-49-105-93-75-51-71-55-79(95(3,4)5)57-73(91(71)101)53-77-61-82(98(12,13)14)62-78(54-74-58-80(96(6,7)8)56-72(92(74)102)52-76(93)60-81(59-75)97(9,10)11)94(77)106-50-48-104-86-46-44-68-36-28-30-42-84(68)88(86)90(70-39-25-18-26-40-70)100-64(2)66-33-21-16-22-34-66/h15-46,55-64,89-90,99-102H,47-54H2,1-14H3/t63-,64-,89-,90-/m1/s1.
What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 1407.93 g/mol, XLogP of 23.07, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-yl]oxyethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 50993925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).