5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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

C90H102N2O6 — CID 50994172

About 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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(pyrrolidin-1-yl)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 50994172) has the molecular formula C90H102N2O6 and a molecular weight of 1307.81 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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 Name: 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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: 50994172
• Molecular Formula: C90H102N2O6
• Molecular Weight: 1307.81 g/mol
• Exact Mass: 1306.77
• IUPAC Name: 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccc3ccccc3c1[C@@H](c1ccccc1)N1CCCC1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccc3ccccc3c1[C@@H](c1ccccc1)N1CCCC1)C2
• InChI: InChI=1S/C90H102N2O6/c1-87(2,3)71-51-63-47-67-55-73(89(7,8)9)57-69(85(67)97-45-43-95-77-37-35-59-27-19-21-33-75(59)79(77)81(91-39-23-24-40-91)61-29-15-13-16-30-61)49-65-53-72(88(4,5)6)54-66(84(65)94)50-70-58-74(90(10,11)12)56-68(48-64(52-71)83(63)93)86(70)98-46-44-96-78-38-36-60-28-20-22-34-76(60)80(78)82(92-41-25-26-42-92)62-31-17-14-18-32-62/h13-22,27-38,51-58,81-82,93-94H,23-26,39-50H2,1-12H3/t81-,82-/m1/s1
• InChIKey: COINFURDGCCNAY-IORVGHRDSA-N
• XLogP: 20.56
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.81
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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(pyrrolidin-1-yl)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 50994172) is 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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(pyrrolidin-1-yl)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(pyrrolidin-1-yl)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 CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccc3ccccc3c1[C@@H](c1ccccc1)N1CCCC1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccc3ccccc3c1[C@@H](c1ccccc1)N1CCCC1)C2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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 COINFURDGCCNAY-IORVGHRDSA-N. The full InChI is InChI=1S/C90H102N2O6/c1-87(2,3)71-51-63-47-67-55-73(89(7,8)9)57-69(85(67)97-45-43-95-77-37-35-59-27-19-21-33-75(59)79(77)81(91-39-23-24-40-91)61-29-15-13-16-30-61)49-65-53-72(88(4,5)6)54-66(84(65)94)50-70-58-74(90(10,11)12)56-68(48-64(52-71)83(63)93)86(70)98-46-44-96-78-38-36-60-28-20-22-34-76(60)80(78)82(92-41-25-26-42-92)62-31-17-14-18-32-62/h13-22,27-38,51-58,81-82,93-94H,23-26,39-50H2,1-12H3/t81-,82-/m1/s1.

What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[2-[1-[(R)-phenyl(pyrrolidin-1-yl)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(pyrrolidin-1-yl)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 1307.81 g/mol, XLogP of 20.56, 16 rotatable bonds, 2 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(pyrrolidin-1-yl)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 50994172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).