2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine

C88H124N4O4 — CID 102079421

IUPAC2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine
SMILESCCCOc1c2cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc1Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)C2
InChIInChI=1S/C88H124N4O4/c1-5-17-93-77-65-25-67-31-74(86-47-59-22-60(48-86)40-82(39-59,54-86)10-14-90)33-69(78(67)94-18-6-2)27-71-35-76(88-51-63-24-64(52-88)44-84(43-63,56-88)12-16-92)36-72(80(71)96-20-8-4)28-70-34-75(87-49-61-23-62(50-87)42-83(41-61,55-87)11-15-91)32-68(79(70)95-19-7-3)26-66(77)30-73(29-65)85-45-57-21-58(46-85)38-81(37-57,53-85)9-13-89/h29-36,57-64H,5-28,37-56,89-92H2,1-4H3/t57-,58+,59-,60+,61-,62+,63-,64+,81?,82?,83?,84?,85?,86?,87?,88?
InChIKeyNYIKUUICTGAPPC-NBGCJIHVSA-N
MW1301.98 g/mol
LogP18.27
Rot. Bonds24

About 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine

2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine (PubChem CID 102079421) has the molecular formula C88H124N4O4 and a molecular weight of 1301.98 g/mol. Its IUPAC name is 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine.

Molecular Properties

Compound Name2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine
PubChem CID102079421
Molecular FormulaC88H124N4O4
Molecular Weight1301.98 g/mol
Exact Mass1300.96
IUPAC Name2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine
SMILESCCCOc1c2cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc1Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)C2
InChIInChI=1S/C88H124N4O4/c1-5-17-93-77-65-25-67-31-74(86-47-59-22-60(48-86)40-82(39-59,54-86)10-14-90)33-69(78(67)94-18-6-2)27-71-35-76(88-51-63-24-64(52-88)44-84(43-63,56-88)12-16-92)36-72(80(71)96-20-8-4)28-70-34-75(87-49-61-23-62(50-87)42-83(41-61,55-87)11-15-91)32-68(79(70)95-19-7-3)26-66(77)30-73(29-65)85-45-57-21-58(46-85)38-81(37-57,53-85)9-13-89/h29-36,57-64H,5-28,37-56,89-92H2,1-4H3/t57-,58+,59-,60+,61-,62+,63-,64+,81?,82?,83?,84?,85?,86?,87?,88?
InChIKeyNYIKUUICTGAPPC-NBGCJIHVSA-N
XLogP18.27
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.98
LogP ≤ 518.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine?
The IUPAC name of 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine (CID 102079421) is 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine.
What is the SMILES notation for 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine?
The canonical SMILES for 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine is CCCOc1c2cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc1Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)Cc1cc(C34C[C@@H]5C[C@@H](CC(CCN)(C5)C3)C4)cc(c1OCCC)C2.
What is the InChIKey of 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine?
The InChIKey is NYIKUUICTGAPPC-NBGCJIHVSA-N. The full InChI is InChI=1S/C88H124N4O4/c1-5-17-93-77-65-25-67-31-74(86-47-59-22-60(48-86)40-82(39-59,54-86)10-14-90)33-69(78(67)94-18-6-2)27-71-35-76(88-51-63-24-64(52-88)44-84(43-63,56-88)12-16-92)36-72(80(71)96-20-8-4)28-70-34-75(87-49-61-23-62(50-87)42-83(41-61,55-87)11-15-91)32-68(79(70)95-19-7-3)26-66(77)30-73(29-65)85-45-57-21-58(46-85)38-81(37-57,53-85)9-13-89/h29-36,57-64H,5-28,37-56,89-92H2,1-4H3/t57-,58+,59-,60+,61-,62+,63-,64+,81?,82?,83?,84?,85?,86?,87?,88?.
What are the key properties of 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine?
2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine has a molecular weight of 1301.98 g/mol, XLogP of 18.27, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7S)-3-[11,17,23-tris[(5R,7S)-3-(2-aminoethyl)-1-adamantyl]-25,26,27,28-tetrapropoxy-5-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-dodecaenyl]-1-adamantyl]ethanamine is sourced from PubChem (CID 102079421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).