11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol

C43H45NO4 — CID 136729199

About 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol

11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol (PubChem CID 136729199) has the molecular formula C43H45NO4 and a molecular weight of 639.84 g/mol. Its IUPAC name is 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol.

Molecular Properties

• Compound Name: 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol
• PubChem CID: 136729199
• Molecular Formula: C43H45NO4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.33
• IUPAC Name: 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol
• SMILES: CC(C)Oc1c2cccc1Cc1cc(/C=N/[C@H](C)c3ccccc3)cc(c1O)Cc1cccc(c1OC(C)C)Cc1cccc(c1O)C2
• InChI: InChI=1S/C43H45NO4/c1-27(2)47-42-34-16-10-18-36(42)24-38-20-30(26-44-29(5)31-12-7-6-8-13-31)21-39(41(38)46)25-37-19-11-17-35(43(37)48-28(3)4)23-33-15-9-14-32(22-34)40(33)45/h6-21,26-29,45-46H,22-25H2,1-5H3/b44-26+/t29-/m1/s1
• InChIKey: UCQUVRDCTJKDMD-IESSQIBESA-N
• XLogP: 9.53
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol?

The IUPAC name of 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol (CID 136729199) is 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol.

What is the SMILES notation for 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol?

The canonical SMILES for 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol is CC(C)Oc1c2cccc1Cc1cc(/C=N/[C@H](C)c3ccccc3)cc(c1O)Cc1cccc(c1OC(C)C)Cc1cccc(c1O)C2.

What is the InChIKey of 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol?

The InChIKey is UCQUVRDCTJKDMD-IESSQIBESA-N. The full InChI is InChI=1S/C43H45NO4/c1-27(2)47-42-34-16-10-18-36(42)24-38-20-30(26-44-29(5)31-12-7-6-8-13-31)21-39(41(38)46)25-37-19-11-17-35(43(37)48-28(3)4)23-33-15-9-14-32(22-34)40(33)45/h6-21,26-29,45-46H,22-25H2,1-5H3/b44-26+/t29-/m1/s1.

What are the key properties of 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol?

11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol has a molecular weight of 639.84 g/mol, XLogP of 9.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)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-dodecaene-25,27-diol is sourced from PubChem (CID 136729199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).