(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one

C69H97N3O7 — CID 11366735

IUPAC(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)NCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN/C(C)=C/C(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCCCN/C(C)=C\C(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C69H97N3O7/c1-44(29-47(4)73)70-23-19-21-26-77-63-52-32-50-36-58(66(7,8)9)37-51(62(50)76)33-53-39-60(68(13,14)15)41-55(64(53)78-27-22-20-24-71-45(2)30-48(5)74)35-57-43-61(69(16,17)18)42-56(34-54(63)40-59(38-52)67(10,11)12)65(57)79-28-25-72-46(3)31-49(6)75/h29-31,36-43,70-72,76H,19-28,32-35H2,1-18H3/b44-29-,45-30-,46-31+
InChIKeyGKPRKBLVLBCRJV-BJZNCVMTSA-N
MW1080.55 g/mol
LogP14.20
Rot. Bonds22

About (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one

(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one (PubChem CID 11366735) has the molecular formula C69H97N3O7 and a molecular weight of 1080.55 g/mol. Its IUPAC name is (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one
PubChem CID11366735
Molecular FormulaC69H97N3O7
Molecular Weight1080.55 g/mol
Exact Mass1079.73
IUPAC Name(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)NCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN/C(C)=C/C(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCCCN/C(C)=C\C(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C69H97N3O7/c1-44(29-47(4)73)70-23-19-21-26-77-63-52-32-50-36-58(66(7,8)9)37-51(62(50)76)33-53-39-60(68(13,14)15)41-55(64(53)78-27-22-20-24-71-45(2)30-48(5)74)35-57-43-61(69(16,17)18)42-56(34-54(63)40-59(38-52)67(10,11)12)65(57)79-28-25-72-46(3)31-49(6)75/h29-31,36-43,70-72,76H,19-28,32-35H2,1-18H3/b44-29-,45-30-,46-31+
InChIKeyGKPRKBLVLBCRJV-BJZNCVMTSA-N
XLogP14.20
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.55
LogP ≤ 514.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one?
The IUPAC name of (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one (CID 11366735) is (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one is CC(=O)/C=C(/C)NCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCN/C(C)=C/C(C)=O)Cc1cc(C(C)(C)C)cc(c1OCCCCN/C(C)=C\C(C)=O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one?
The InChIKey is GKPRKBLVLBCRJV-BJZNCVMTSA-N. The full InChI is InChI=1S/C69H97N3O7/c1-44(29-47(4)73)70-23-19-21-26-77-63-52-32-50-36-58(66(7,8)9)37-51(62(50)76)33-53-39-60(68(13,14)15)41-55(64(53)78-27-22-20-24-71-45(2)30-48(5)74)35-57-43-61(69(16,17)18)42-56(34-54(63)40-59(38-52)67(10,11)12)65(57)79-28-25-72-46(3)31-49(6)75/h29-31,36-43,70-72,76H,19-28,32-35H2,1-18H3/b44-29-,45-30-,46-31+.
What are the key properties of (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one?
(Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one has a molecular weight of 1080.55 g/mol, XLogP of 14.20, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[[5,11,17,23-tetratert-butyl-26-hydroxy-27-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]butoxy]-28-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethoxy]-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]butylamino]pent-3-en-2-one is sourced from PubChem (CID 11366735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).