(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione

C54H56N3O11+ — CID 162795077

IUPAC(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione
SMILESCOc1cc2cc(C3CCCC3)c3c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C(CNC5CCCCC5)=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@@H]1O
InChIInChI=1S/C54H55N3O11/c1-64-44-23-33-22-37(31-9-5-6-10-31)47-42(59)27-57-26-40-32(11-7-15-35(40)52(57)62)12-8-20-65-51-48(60)45-28-66-43(19-17-36(44)50(46(33)49(47)61)68-53(67-45)54(51,63)29-58)39-25-56-41-18-16-30(21-38(39)41)24-55-34-13-3-2-4-14-34/h7,11,15-19,21-23,25,31,34,43,45,48,51,53,55,58,60,63H,2-6,9-10,12-14,24,26-29H2,1H3/p+1/b19-17-/t43-,45-,48-,51+,53-,54-/m1/s1
InChIKeyMISJGAFBGDGVKK-SCMMGLCYSA-O
MW923.05 g/mol
LogP5.88
Rot. Bonds7

About (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione

(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione (PubChem CID 162795077) has the molecular formula C54H56N3O11+ and a molecular weight of 923.05 g/mol. Its IUPAC name is (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione.

Molecular Properties

Compound Name(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione
PubChem CID162795077
Molecular FormulaC54H56N3O11+
Molecular Weight923.05 g/mol
Exact Mass922.39
IUPAC Name(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione
SMILESCOc1cc2cc(C3CCCC3)c3c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C(CNC5CCCCC5)=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@@H]1O
InChIInChI=1S/C54H55N3O11/c1-64-44-23-33-22-37(31-9-5-6-10-31)47-42(59)27-57-26-40-32(11-7-15-35(40)52(57)62)12-8-20-65-51-48(60)45-28-66-43(19-17-36(44)50(46(33)49(47)61)68-53(67-45)54(51,63)29-58)39-25-56-41-18-16-30(21-38(39)41)24-55-34-13-3-2-4-14-34/h7,11,15-19,21-23,25,31,34,43,45,48,51,53,55,58,60,63H,2-6,9-10,12-14,24,26-29H2,1H3/p+1/b19-17-/t43-,45-,48-,51+,53-,54-/m1/s1
InChIKeyMISJGAFBGDGVKK-SCMMGLCYSA-O
XLogP5.88
TPSA188.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.05
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione?
The IUPAC name of (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione (CID 162795077) is (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione.
What is the SMILES notation for (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione?
The canonical SMILES for (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione is COc1cc2cc(C3CCCC3)c3c(O)c2c2c1/C=C\[C@H](C1=C4[CH+]C(CNC5CCCCC5)=CC=C4N=C1)OC[C@H]1O[C@H](O2)[C@@](O)(CO)[C@@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione?
The InChIKey is MISJGAFBGDGVKK-SCMMGLCYSA-O. The full InChI is InChI=1S/C54H55N3O11/c1-64-44-23-33-22-37(31-9-5-6-10-31)47-42(59)27-57-26-40-32(11-7-15-35(40)52(57)62)12-8-20-65-51-48(60)45-28-66-43(19-17-36(44)50(46(33)49(47)61)68-53(67-45)54(51,63)29-58)39-25-56-41-18-16-30(21-38(39)41)24-55-34-13-3-2-4-14-34/h7,11,15-19,21-23,25,31,34,43,45,48,51,53,55,58,60,63H,2-6,9-10,12-14,24,26-29H2,1H3/p+1/b19-17-/t43-,45-,48-,51+,53-,54-/m1/s1.
What are the key properties of (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione?
(1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione has a molecular weight of 923.05 g/mol, XLogP of 5.88, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,25E,27R,30R,36R)-27-[5-[(cyclohexylamino)methyl]-4H-indol-4-ylium-3-yl]-19-cyclopentyl-2,35,36-trihydroxy-2-(hydroxymethyl)-23-methoxy-4,28,31,32-tetraoxa-15-azaheptacyclo[16.13.4.13,30.112,15.08,13.021,34.024,33]heptatriaconta-8(13),9,11,18,20,22,24(33),25,34-nonaen-5-yne-17,37-dione is sourced from PubChem (CID 162795077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).