5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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

C84H122N2O4 — CID 101458676

IUPAC5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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
SMILESCCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)CCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)C2
InChIInChI=1S/C84H122N2O4/c1-15-19-23-33-41-81(7,8)73-53-65-49-69-57-75(83(11,12)43-35-25-21-17-3)59-71(79(69)89-47-45-85-61(5)63-37-29-27-30-38-63)51-67-55-74(82(9,10)42-34-24-20-16-2)56-68(78(67)88)52-72-60-76(84(13,14)44-36-26-22-18-4)58-70(50-66(54-73)77(65)87)80(72)90-48-46-86-62(6)64-39-31-28-32-40-64/h27-32,37-40,53-62,85-88H,15-26,33-36,41-52H2,1-14H3/t61-,62-/m0/s1
InChIKeyHSJSMSACJMRLNR-TVHLTLAGSA-N
MW1223.91 g/mol
LogP22.23
Rot. Bonds36

About 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 101458676) has the molecular formula C84H122N2O4 and a molecular weight of 1223.91 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 CID101458676
Molecular FormulaC84H122N2O4
Molecular Weight1223.91 g/mol
Exact Mass1222.94
IUPAC Name5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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
SMILESCCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)CCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)C2
InChIInChI=1S/C84H122N2O4/c1-15-19-23-33-41-81(7,8)73-53-65-49-69-57-75(83(11,12)43-35-25-21-17-3)59-71(79(69)89-47-45-85-61(5)63-37-29-27-30-38-63)51-67-55-74(82(9,10)42-34-24-20-16-2)56-68(78(67)88)52-72-60-76(84(13,14)44-36-26-22-18-4)58-70(50-66(54-73)77(65)87)80(72)90-48-46-86-62(6)64-39-31-28-32-40-64/h27-32,37-40,53-62,85-88H,15-26,33-36,41-52H2,1-14H3/t61-,62-/m0/s1
InChIKeyHSJSMSACJMRLNR-TVHLTLAGSA-N
XLogP22.23
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.91
LogP ≤ 522.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 101458676) is 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 CCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)Cc1cc(C(C)(C)CCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCC)cc(c1OCCN[C@@H](C)c1ccccc1)C2.
What is the InChIKey of 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 HSJSMSACJMRLNR-TVHLTLAGSA-N. The full InChI is InChI=1S/C84H122N2O4/c1-15-19-23-33-41-81(7,8)73-53-65-49-69-57-75(83(11,12)43-35-25-21-17-3)59-71(79(69)89-47-45-85-61(5)63-37-29-27-30-38-63)51-67-55-74(82(9,10)42-34-24-20-16-2)56-68(78(67)88)52-72-60-76(84(13,14)44-36-26-22-18-4)58-70(50-66(54-73)77(65)87)80(72)90-48-46-86-62(6)64-39-31-28-32-40-64/h27-32,37-40,53-62,85-88H,15-26,33-36,41-52H2,1-14H3/t61-,62-/m0/s1.
What are the key properties of 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 1223.91 g/mol, XLogP of 22.23, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(2-methyloctan-2-yl)-26,28-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]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 101458676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).