(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol

C38H44N4O2 — CID 101426273

IUPAC(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@@H](O)[C@H]([C@@H]3C[C@H]6c7[nH]c8ccccc8c7CCN6C/C3=C/C)[C@@H]5O)[C@H]1C[C@H]24
InChIInChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1
InChIKeyOCNLRIDMQGNENK-BJTWJGATSA-N
MW588.80 g/mol
LogP5.14
Rot. Bonds1

About (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol

(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol (PubChem CID 101426273) has the molecular formula C38H44N4O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol.

Molecular Properties

Compound Name(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol
PubChem CID101426273
Molecular FormulaC38H44N4O2
Molecular Weight588.80 g/mol
Exact Mass588.35
IUPAC Name(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@@H](O)[C@H]([C@@H]3C[C@H]6c7[nH]c8ccccc8c7CCN6C/C3=C/C)[C@@H]5O)[C@H]1C[C@H]24
InChIInChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1
InChIKeyOCNLRIDMQGNENK-BJTWJGATSA-N
XLogP5.14
TPSA65.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol?
The IUPAC name of (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol (CID 101426273) is (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol.
What is the SMILES notation for (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol?
The canonical SMILES for (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol is C/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@@H](O)[C@H]([C@@H]3C[C@H]6c7[nH]c8ccccc8c7CCN6C/C3=C/C)[C@@H]5O)[C@H]1C[C@H]24.
What is the InChIKey of (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol?
The InChIKey is OCNLRIDMQGNENK-BJTWJGATSA-N. The full InChI is InChI=1S/C38H44N4O2/c1-3-21-19-40-15-13-24-23-9-5-7-11-28(23)39-34(24)30(40)17-25(21)33-35(43)32-26-18-31-38(14-16-41(31)20-22(26)4-2)27-10-6-8-12-29(27)42(36(32)38)37(33)44/h3-12,25-26,30-33,35-37,39,43-44H,13-20H2,1-2H3/b21-3-,22-4+/t25-,26+,30+,31+,32+,33+,35-,36+,37+,38-/m1/s1.
What are the key properties of (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol?
(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol has a molecular weight of 588.80 g/mol, XLogP of 5.14, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol is sourced from PubChem (CID 101426273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).