4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

C44H48N2O7 — CID 163044332

About 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (PubChem CID 163044332) has the molecular formula C44H48N2O7 and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.

Molecular Properties

• Compound Name: 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
• PubChem CID: 163044332
• Molecular Formula: C44H48N2O7
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.35
• IUPAC Name: 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
• SMILES: COc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)cc3C(Cc3ccc5[nH]ccc5c3)C4)CC2OCNC2CCCCC2)ccc1O
• InChI: InChI=1S/C44H48N2O7/c1-50-39-20-27(8-14-38(39)49)42-40(51-24-46-29-5-3-2-4-6-29)22-36-35-19-28(18-25-7-13-37-26(17-25)15-16-45-37)34-21-30(48)9-11-32(34)41(35)44-33(43(36)53-42)12-10-31(23-47)52-44/h7-9,11,13-17,20-21,28-29,31,40,42,45-49H,2-6,10,12,18-19,22-24H2,1H3
• InChIKey: RLGLPPUJDJJZTO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 125.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?

The IUPAC name of 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (CID 163044332) is 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.

What is the SMILES notation for 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?

The canonical SMILES for 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is COc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)cc3C(Cc3ccc5[nH]ccc5c3)C4)CC2OCNC2CCCCC2)ccc1O.

What is the InChIKey of 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?

The InChIKey is RLGLPPUJDJJZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O7/c1-50-39-20-27(8-14-38(39)49)42-40(51-24-46-29-5-3-2-4-6-29)22-36-35-19-28(18-25-7-13-37-26(17-25)15-16-45-37)34-21-30(48)9-11-32(34)41(35)44-33(43(36)53-42)12-10-31(23-47)52-44/h7-9,11,13-17,20-21,28-29,31,40,42,45-49H,2-6,10,12,18-19,22-24H2,1H3.

What are the key properties of 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?

4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol has a molecular weight of 716.88 g/mol, XLogP of 7.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is sourced from PubChem (CID 163044332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).