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

C44H51N3O8 — CID 163096026

IUPAC(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C44H51N3O8/c1-45-23-44(53-24-46-2)21-36-35-18-28(16-25-6-11-37-26(15-25)12-13-47-37)34-20-30(50)7-9-32(34)39(35)42-33(10-8-31(22-49)54-42)41(36)55-43(44)29-17-27(5-4-14-48)40(51)38(19-29)52-3/h6-7,9,11-13,15,17,19-20,28,31,43,45-51H,4-5,8,10,14,16,18,21-24H2,1-3H3/t28-,31+,43+,44-/m0/s1
InChIKeyFQPLVYLIMLLTPK-DCXILWQNSA-N
MW749.91 g/mol
LogP5.58
Rot. Bonds13

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

(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 163096026) has the molecular formula C44H51N3O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
PubChem CID163096026
Molecular FormulaC44H51N3O8
Molecular Weight749.91 g/mol
Exact Mass749.37
IUPAC Name(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C44H51N3O8/c1-45-23-44(53-24-46-2)21-36-35-18-28(16-25-6-11-37-26(15-25)12-13-47-37)34-20-30(50)7-9-32(34)39(35)42-33(10-8-31(22-49)54-42)41(36)55-43(44)29-17-27(5-4-14-48)40(51)38(19-29)52-3/h6-7,9,11-13,15,17,19-20,28,31,43,45-51H,4-5,8,10,14,16,18,21-24H2,1-3H3/t28-,31+,43+,44-/m0/s1
InChIKeyFQPLVYLIMLLTPK-DCXILWQNSA-N
XLogP5.58
TPSA157.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 55.58
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 (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (CID 163096026) is (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3.
What is the InChIKey of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 FQPLVYLIMLLTPK-DCXILWQNSA-N. The full InChI is InChI=1S/C44H51N3O8/c1-45-23-44(53-24-46-2)21-36-35-18-28(16-25-6-11-37-26(15-25)12-13-47-37)34-20-30(50)7-9-32(34)39(35)42-33(10-8-31(22-49)54-42)41(36)55-43(44)29-17-27(5-4-14-48)40(51)38(19-29)52-3/h6-7,9,11-13,15,17,19-20,28,31,43,45-51H,4-5,8,10,14,16,18,21-24H2,1-3H3/t28-,31+,43+,44-/m0/s1.
What are the key properties of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 749.91 g/mol, XLogP of 5.58, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-(methylaminomethyl)-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 163096026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).