(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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

C52H68N4O10 — CID 163177572

IUPAC(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3
InChIInChI=1S/C52H68N4O10/c1-31(2)24-51(3,62)27-54-29-55-28-52(64-30-53-4)25-43-42-21-35(19-32-7-12-44-33(18-32)13-14-56-44)41-23-37(60)8-10-39(41)46(42)49-40(11-9-38(26-59)65-49)48(43)66-50(52)36-20-34(6-5-15-57)47(61)45(22-36)63-17-16-58/h7-8,10,12-13,18,20,22-23,31,35,38,50,53-55,57-62H,5-6,9,11,14-17,19,21,24-30H2,1-4H3/t35-,38-,50-,51+,52+/m1/s1
InChIKeyXWPQKBPQIVJMMC-UBCWLXEBSA-N
MW909.13 g/mol
LogP3.59
Rot. Bonds21

About (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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

(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 163177572) has the molecular formula C52H68N4O10 and a molecular weight of 909.13 g/mol. Its IUPAC name is (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 CID163177572
Molecular FormulaC52H68N4O10
Molecular Weight909.13 g/mol
Exact Mass908.49
IUPAC Name(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3
InChIInChI=1S/C52H68N4O10/c1-31(2)24-51(3,62)27-54-29-55-28-52(64-30-53-4)25-43-42-21-35(19-32-7-12-44-33(18-32)13-14-56-44)41-23-37(60)8-10-39(41)46(42)49-40(11-9-38(26-59)65-49)48(43)66-50(52)36-20-34(6-5-15-57)47(61)45(22-36)63-17-16-58/h7-8,10,12-13,18,20,22-23,31,35,38,50,53-55,57-62H,5-6,9,11,14-17,19,21,24-30H2,1-4H3/t35-,38-,50-,51+,52+/m1/s1
InChIKeyXWPQKBPQIVJMMC-UBCWLXEBSA-N
XLogP3.59
TPSA206.75 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.13
LogP ≤ 53.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 163177572) is (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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@]1(CNCNC[C@@](C)(O)CC(C)C)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=CCN=2)C3.
What is the InChIKey of (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 XWPQKBPQIVJMMC-UBCWLXEBSA-N. The full InChI is InChI=1S/C52H68N4O10/c1-31(2)24-51(3,62)27-54-29-55-28-52(64-30-53-4)25-43-42-21-35(19-32-7-12-44-33(18-32)13-14-56-44)41-23-37(60)8-10-39(41)46(42)49-40(11-9-38(26-59)65-49)48(43)66-50(52)36-20-34(6-5-15-57)47(61)45(22-36)63-17-16-58/h7-8,10,12-13,18,20,22-23,31,35,38,50,53-55,57-62H,5-6,9,11,14-17,19,21,24-30H2,1-4H3/t35-,38-,50-,51+,52+/m1/s1.
What are the key properties of (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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?
(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 909.13 g/mol, XLogP of 3.59, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-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 163177572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).