2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol

C62H74N2O8S2 — CID 102174529

About 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol

2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol (PubChem CID 102174529) has the molecular formula C62H74N2O8S2 and a molecular weight of 1039.41 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol
• PubChem CID: 102174529
• Molecular Formula: C62H74N2O8S2
• Molecular Weight: 1039.41 g/mol
• Exact Mass: 1038.49
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol
• SMILES: CC(C)(C)c1cc2c(OCCS)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccc([N+](=O)[O-])cc1)Cc1cc(C(C)(C)C)cc(c1OCCS)Cc1cc(C(C)(C)C)cc(c1OCc1ccc([N+](=O)[O-])cc1)C2
• InChI: InChI=1S/C62H74N2O8S2/c1-59(2,3)49-29-41-25-45-33-51(61(7,8)9)35-47(57(45)71-37-39-13-17-53(18-14-39)63(65)66)27-43-31-50(60(4,5)6)32-44(56(43)70-22-24-74)28-48-36-52(62(10,11)12)34-46(26-42(30-49)55(41)69-21-23-73)58(48)72-38-40-15-19-54(20-16-40)64(67)68/h13-20,29-36,73-74H,21-28,37-38H2,1-12H3
• InChIKey: ORMUMRCAENMVSN-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 123.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.41
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol (CID 102174529) is 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol is CC(C)(C)c1cc2c(OCCS)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccc([N+](=O)[O-])cc1)Cc1cc(C(C)(C)C)cc(c1OCCS)Cc1cc(C(C)(C)C)cc(c1OCc1ccc([N+](=O)[O-])cc1)C2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol?

The InChIKey is ORMUMRCAENMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N2O8S2/c1-59(2,3)49-29-41-25-45-33-51(61(7,8)9)35-47(57(45)71-37-39-13-17-53(18-14-39)63(65)66)27-43-31-50(60(4,5)6)32-44(56(43)70-22-24-74)28-48-36-52(62(10,11)12)34-46(26-42(30-49)55(41)69-21-23-73)58(48)72-38-40-15-19-54(20-16-40)64(67)68/h13-20,29-36,73-74H,21-28,37-38H2,1-12H3.

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol?

2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol has a molecular weight of 1039.41 g/mol, XLogP of 15.14, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-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]oxy]ethanethiol is sourced from PubChem (CID 102174529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).