(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one

C63H87IN2O14 — CID 177028596

IUPAC(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one
SMILESC=C1C[C@@H]2CC[C@@]3(O)C[C@@H](O)[C@@H](CI)[C@H]4C[C@H](O3)[C@H]3O[C@@H](CC[C@H]3O4)CC(=O)C[C@@H]3[C@H](OC)[C@@H](C[C@@H](O)CN(C)CCOCCOCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C
InChIInChI=1S/C63H87IN2O14/c1-38-26-46-16-18-53-39(2)27-48(75-53)20-21-63(71)33-52(69)50(34-64)57-32-59(80-63)62-54(78-57)19-17-47(77-62)28-44(67)29-49-56(31-55(76-46)40(38)3)79-58(61(49)72-5)30-45(68)36-65(4)22-23-73-24-25-74-37-60(70)66-35-43-12-7-6-10-41(43)14-15-42-11-8-9-13-51(42)66/h6-15,38,45-50,52-59,61-62,68-69,71H,2-3,16-37H2,1,4-5H3/b15-14-/t38-,45+,46+,47-,48-,49-,50+,52+,53-,54+,55+,56-,57+,58+,59-,61-,62-,63-/m0/s1
InChIKeyBWPXQEMHPQNKBG-PUBKOXEJSA-N
MW1223.29 g/mol
LogP7.79
Rot. Bonds14

About (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one

(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one (PubChem CID 177028596) has the molecular formula C63H87IN2O14 and a molecular weight of 1223.29 g/mol. Its IUPAC name is (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one.

Molecular Properties

Compound Name(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one
PubChem CID177028596
Molecular FormulaC63H87IN2O14
Molecular Weight1223.29 g/mol
Exact Mass1222.52
IUPAC Name(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one
SMILESC=C1C[C@@H]2CC[C@@]3(O)C[C@@H](O)[C@@H](CI)[C@H]4C[C@H](O3)[C@H]3O[C@@H](CC[C@H]3O4)CC(=O)C[C@@H]3[C@H](OC)[C@@H](C[C@@H](O)CN(C)CCOCCOCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C
InChIInChI=1S/C63H87IN2O14/c1-38-26-46-16-18-53-39(2)27-48(75-53)20-21-63(71)33-52(69)50(34-64)57-32-59(80-63)62-54(78-57)19-17-47(77-62)28-44(67)29-49-56(31-55(76-46)40(38)3)79-58(61(49)72-5)30-45(68)36-65(4)22-23-73-24-25-74-37-60(70)66-35-43-12-7-6-10-41(43)14-15-42-11-8-9-13-51(42)66/h6-15,38,45-50,52-59,61-62,68-69,71H,2-3,16-37H2,1,4-5H3/b15-14-/t38-,45+,46+,47-,48-,49-,50+,52+,53-,54+,55+,56-,57+,58+,59-,61-,62-,63-/m0/s1
InChIKeyBWPXQEMHPQNKBG-PUBKOXEJSA-N
XLogP7.79
TPSA184.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.29
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one?
The IUPAC name of (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one (CID 177028596) is (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one.
What is the SMILES notation for (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one?
The canonical SMILES for (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one is C=C1C[C@@H]2CC[C@@]3(O)C[C@@H](O)[C@@H](CI)[C@H]4C[C@H](O3)[C@H]3O[C@@H](CC[C@H]3O4)CC(=O)C[C@@H]3[C@H](OC)[C@@H](C[C@@H](O)CN(C)CCOCCOCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.
What is the InChIKey of (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one?
The InChIKey is BWPXQEMHPQNKBG-PUBKOXEJSA-N. The full InChI is InChI=1S/C63H87IN2O14/c1-38-26-46-16-18-53-39(2)27-48(75-53)20-21-63(71)33-52(69)50(34-64)57-32-59(80-63)62-54(78-57)19-17-47(77-62)28-44(67)29-49-56(31-55(76-46)40(38)3)79-58(61(49)72-5)30-45(68)36-65(4)22-23-73-24-25-74-37-60(70)66-35-43-12-7-6-10-41(43)14-15-42-11-8-9-13-51(42)66/h6-15,38,45-50,52-59,61-62,68-69,71H,2-3,16-37H2,1,4-5H3/b15-14-/t38-,45+,46+,47-,48-,49-,50+,52+,53-,54+,55+,56-,57+,58+,59-,61-,62-,63-/m0/s1.
What are the key properties of (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one?
(1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one has a molecular weight of 1223.29 g/mol, XLogP of 7.79, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,10S,11R,12R,14S,16R,18R,20S,23S,26S,29S,31R,32S,33R)-12-[(2S)-3-[2-[2-[2-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethoxy]ethoxy]ethyl-methylamino]-2-hydroxypropyl]-29,31-dihydroxy-32-(iodomethyl)-11-methoxy-18-methyl-17,24-dimethylidene-13,35,36,37,38,39-hexaoxaheptacyclo[27.5.1.12,6.13,33.116,20.123,26.010,14]nonatriacontan-8-one is sourced from PubChem (CID 177028596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).