(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid

C50H58N2O10 — CID 121199167

About (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid

(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid (PubChem CID 121199167) has the molecular formula C50H58N2O10 and a molecular weight of 847.02 g/mol. Its IUPAC name is (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid
• PubChem CID: 121199167
• Molecular Formula: C50H58N2O10
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.41
• IUPAC Name: (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid
• SMILES: CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(NC(=O)/C=C\C(=O)O)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(NC(=O)/C=C\C(=O)O)cc(c1O)C2
• InChI: InChI=1S/C50H58N2O10/c1-9-15-61-47-33-17-29-25-39(51-41(53)11-13-43(55)56)27-31(45(29)59)19-35-23-38(50(6,7)8)24-36(48(35)62-16-10-2)20-32-28-40(52-42(54)12-14-44(57)58)26-30(46(32)60)18-34(47)22-37(21-33)49(3,4)5/h11-14,21-28,59-60H,9-10,15-20H2,1-8H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)/b13-11-,14-12-
• InChIKey: KIMGWPHRGPRHRA-XSYHWHKQSA-N
• XLogP: 9.11
• TPSA: 191.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid (CID 121199167) is (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(NC(=O)/C=C\C(=O)O)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(NC(=O)/C=C\C(=O)O)cc(c1O)C2.

What is the InChIKey of (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid?

The InChIKey is KIMGWPHRGPRHRA-XSYHWHKQSA-N. The full InChI is InChI=1S/C50H58N2O10/c1-9-15-61-47-33-17-29-25-39(51-41(53)11-13-43(55)56)27-31(45(29)59)19-35-23-38(50(6,7)8)24-36(48(35)62-16-10-2)20-32-28-40(52-42(54)12-14-44(57)58)26-30(46(32)60)18-34(47)22-37(21-33)49(3,4)5/h11-14,21-28,59-60H,9-10,15-20H2,1-8H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)/b13-11-,14-12-.

What are the key properties of (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid?

(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid has a molecular weight of 847.02 g/mol, XLogP of 9.11, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-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]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).