(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

C43H48N2O9 — CID 162895671

IUPAC(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C43H48N2O9/c1-44-23-52-38-21-35-34-18-27(16-24-4-9-36-25(15-24)10-11-45-36)33-20-29(49)5-7-31(33)39(34)43-32(8-6-30(22-48)53-43)42(35)54-41(38)28-17-26(3-2-12-46)40(50)37(19-28)51-14-13-47/h4-5,7,9-11,15,17,19-20,27,30,38,41,44-50H,2-3,6,8,12-14,16,18,21-23H2,1H3/t27-,30+,38+,41+/m0/s1
InChIKeyBCWJCHWPPCXKKM-ZFFWJAEUSA-N
MW736.86 g/mol
LogP5.35
Rot. Bonds13

About (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 162895671) has the molecular formula C43H48N2O9 and a molecular weight of 736.86 g/mol. Its IUPAC name is (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
PubChem CID162895671
Molecular FormulaC43H48N2O9
Molecular Weight736.86 g/mol
Exact Mass736.34
IUPAC Name(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C43H48N2O9/c1-44-23-52-38-21-35-34-18-27(16-24-4-9-36-25(15-24)10-11-45-36)33-20-29(49)5-7-31(33)39(34)43-32(8-6-30(22-48)53-43)42(35)54-41(38)28-17-26(3-2-12-46)40(50)37(19-28)51-14-13-47/h4-5,7,9-11,15,17,19-20,27,30,38,41,44-50H,2-3,6,8,12-14,16,18,21-23H2,1H3/t27-,30+,38+,41+/m0/s1
InChIKeyBCWJCHWPPCXKKM-ZFFWJAEUSA-N
XLogP5.35
TPSA165.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.86
LogP ≤ 55.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (CID 162895671) is (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3.
What is the InChIKey of (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 BCWJCHWPPCXKKM-ZFFWJAEUSA-N. The full InChI is InChI=1S/C43H48N2O9/c1-44-23-52-38-21-35-34-18-27(16-24-4-9-36-25(15-24)10-11-45-36)33-20-29(49)5-7-31(33)39(34)43-32(8-6-30(22-48)53-43)42(35)54-41(38)28-17-26(3-2-12-46)40(50)37(19-28)51-14-13-47/h4-5,7,9-11,15,17,19-20,27,30,38,41,44-50H,2-3,6,8,12-14,16,18,21-23H2,1H3/t27-,30+,38+,41+/m0/s1.
What are the key properties of (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
(4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 736.86 g/mol, XLogP of 5.35, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,11R,21S)-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-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 162895671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).