N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide

C52H70N2O6 — CID 101153513

IUPACN-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide
SMILESCC(=O)NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C52H70N2O6/c1-31(55)53-15-17-59-47-37-19-33-23-41(49(3,4)5)25-35(45(33)57)21-39-29-44(52(12,13)14)30-40(48(39)60-18-16-54-32(2)56)22-36-26-42(50(6,7)8)24-34(46(36)58)20-38(47)28-43(27-37)51(9,10)11/h23-30,57-58H,15-22H2,1-14H3,(H,53,55)(H,54,56)
InChIKeyWXPGVTPYLOQABV-UHFFFAOYSA-N
MW819.14 g/mol
LogP9.99
Rot. Bonds8

About N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide

N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide (PubChem CID 101153513) has the molecular formula C52H70N2O6 and a molecular weight of 819.14 g/mol. Its IUPAC name is N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide
PubChem CID101153513
Molecular FormulaC52H70N2O6
Molecular Weight819.14 g/mol
Exact Mass818.52
IUPAC NameN-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide
SMILESCC(=O)NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C52H70N2O6/c1-31(55)53-15-17-59-47-37-19-33-23-41(49(3,4)5)25-35(45(33)57)21-39-29-44(52(12,13)14)30-40(48(39)60-18-16-54-32(2)56)22-36-26-42(50(6,7)8)24-34(46(36)58)20-38(47)28-43(27-37)51(9,10)11/h23-30,57-58H,15-22H2,1-14H3,(H,53,55)(H,54,56)
InChIKeyWXPGVTPYLOQABV-UHFFFAOYSA-N
XLogP9.99
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide?
The IUPAC name of N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide (CID 101153513) is N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide.
What is the SMILES notation for N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide?
The canonical SMILES for N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide is CC(=O)NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide?
The InChIKey is WXPGVTPYLOQABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N2O6/c1-31(55)53-15-17-59-47-37-19-33-23-41(49(3,4)5)25-35(45(33)57)21-39-29-44(52(12,13)14)30-40(48(39)60-18-16-54-32(2)56)22-36-26-42(50(6,7)8)24-34(46(36)58)20-38(47)28-43(27-37)51(9,10)11/h23-30,57-58H,15-22H2,1-14H3,(H,53,55)(H,54,56).
What are the key properties of N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide?
N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide has a molecular weight of 819.14 g/mol, XLogP of 9.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[27-(2-acetamidoethoxy)-5,11,17,23-tetratert-butyl-26,28-dihydroxy-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]ethyl]acetamide is sourced from PubChem (CID 101153513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).