(Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one

C42H46N2O6 — CID 11158170

About (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one

(Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one (PubChem CID 11158170) has the molecular formula C42H46N2O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one
• PubChem CID: 11158170
• Molecular Formula: C42H46N2O6
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.34
• IUPAC Name: (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one
• SMILES: CC(=O)/C=C(/C)NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCN/C(C)=C\C(C)=O)Cc1cccc(c1O)C2
• InChI: InChI=1S/C42H46N2O6/c1-27(21-29(3)45)43-17-19-49-41-35-13-7-14-36(41)24-32-10-6-12-34(40(32)48)26-38-16-8-15-37(25-33-11-5-9-31(23-35)39(33)47)42(38)50-20-18-44-28(2)22-30(4)46/h5-16,21-22,43-44,47-48H,17-20,23-26H2,1-4H3/b27-21-,28-22-
• InChIKey: RTXPNTMKNBCYCF-ZDSKVHJSSA-N
• XLogP: 6.70
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one?

The IUPAC name of (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one (CID 11158170) is (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one.

What is the SMILES notation for (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one?

The canonical SMILES for (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one is CC(=O)/C=C(/C)NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCN/C(C)=C\C(C)=O)Cc1cccc(c1O)C2.

What is the InChIKey of (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one?

The InChIKey is RTXPNTMKNBCYCF-ZDSKVHJSSA-N. The full InChI is InChI=1S/C42H46N2O6/c1-27(21-29(3)45)43-17-19-49-41-35-13-7-14-36(41)24-32-10-6-12-34(40(32)48)26-38-16-8-15-37(25-33-11-5-9-31(23-35)39(33)47)42(38)50-20-18-44-28(2)22-30(4)46/h5-16,21-22,43-44,47-48H,17-20,23-26H2,1-4H3/b27-21-,28-22-.

What are the key properties of (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one?

(Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one has a molecular weight of 674.84 g/mol, XLogP of 6.70, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[2-[[26,28-dihydroxy-27-[2-[[(Z)-4-oxopent-2-en-2-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethylamino]pent-3-en-2-one is sourced from PubChem (CID 11158170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).