dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole

C73H98Cl2NO7P — CID 139038484

IUPACdichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(OCCC)c(cc(C3=N[C@@H](C(C)C)CO3)c1P(=O)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.CCO.ClCCl
InChIInChI=1S/C70H90NO6P.C2H6O.CH2Cl2/c1-16-30-73-62-47-34-48-38-55(69(10,11)12)41-51(63(48)74-31-17-2)36-52-44-60(67-71-61(45-77-67)46(5)6)66(78(72,57-26-22-20-23-27-57)58-28-24-21-25-29-58)59(65(52)76-33-19-4)43-53-42-56(70(13,14)15)40-50(64(53)75-32-18-3)35-49(62)39-54(37-47)68(7,8)9;1-2-3;2-1-3/h20-29,37-42,44,46,61H,16-19,30-36,43,45H2,1-15H3;3H,2H2,1H3;1H2/t61-;;/m1../s1
InChIKeyGPLFQXWUOITZBM-XBHIQHNTSA-N
MW1203.47 g/mol
LogP17.27
Rot. Bonds17

About dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole

dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 139038484) has the molecular formula C73H98Cl2NO7P and a molecular weight of 1203.47 g/mol. Its IUPAC name is dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Namedichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole
PubChem CID139038484
Molecular FormulaC73H98Cl2NO7P
Molecular Weight1203.47 g/mol
Exact Mass1201.65
IUPAC Namedichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(OCCC)c(cc(C3=N[C@@H](C(C)C)CO3)c1P(=O)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.CCO.ClCCl
InChIInChI=1S/C70H90NO6P.C2H6O.CH2Cl2/c1-16-30-73-62-47-34-48-38-55(69(10,11)12)41-51(63(48)74-31-17-2)36-52-44-60(67-71-61(45-77-67)46(5)6)66(78(72,57-26-22-20-23-27-57)58-28-24-21-25-29-58)59(65(52)76-33-19-4)43-53-42-56(70(13,14)15)40-50(64(53)75-32-18-3)35-49(62)39-54(37-47)68(7,8)9;1-2-3;2-1-3/h20-29,37-42,44,46,61H,16-19,30-36,43,45H2,1-15H3;3H,2H2,1H3;1H2/t61-;;/m1../s1
InChIKeyGPLFQXWUOITZBM-XBHIQHNTSA-N
XLogP17.27
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.47
LogP ≤ 517.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole (CID 139038484) is dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(OCCC)c(cc(C3=N[C@@H](C(C)C)CO3)c1P(=O)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.CCO.ClCCl.
What is the InChIKey of dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is GPLFQXWUOITZBM-XBHIQHNTSA-N. The full InChI is InChI=1S/C70H90NO6P.C2H6O.CH2Cl2/c1-16-30-73-62-47-34-48-38-55(69(10,11)12)41-51(63(48)74-31-17-2)36-52-44-60(67-71-61(45-77-67)46(5)6)66(78(72,57-26-22-20-23-27-57)58-28-24-21-25-29-58)59(65(52)76-33-19-4)43-53-42-56(70(13,14)15)40-50(64(53)75-32-18-3)35-49(62)39-54(37-47)68(7,8)9;1-2-3;2-1-3/h20-29,37-42,44,46,61H,16-19,30-36,43,45H2,1-15H3;3H,2H2,1H3;1H2/t61-;;/m1../s1.
What are the key properties of dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole?
dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 1203.47 g/mol, XLogP of 17.27, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethanol;(4S)-4-propan-2-yl-2-(11,17,23-tritert-butyl-4-diphenylphosphoryl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 139038484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).