[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate

C24H32N2O6 — CID 123720508

IUPAC[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(CO)c(OC)c43)[C@@H]2C[C@@H]1C(=COC)COC=O
InChIInChI=1S/C24H32N2O6/c1-4-15-10-26-8-7-24(29)21-19(6-5-16(11-27)22(21)31-3)25-23(24)20(26)9-18(15)17(12-30-2)13-32-14-28/h5-6,12,14-15,18,20,27,29H,4,7-11,13H2,1-3H3/t15-,18+,20+,24+/m1/s1
InChIKeyLNNIODNTFLQXBF-LYBYTVLUSA-N
MW444.53 g/mol
LogP2.28
Rot. Bonds8

About [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate

[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (PubChem CID 123720508) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.

Molecular Properties

Compound Name[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
PubChem CID123720508
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(CO)c(OC)c43)[C@@H]2C[C@@H]1C(=COC)COC=O
InChIInChI=1S/C24H32N2O6/c1-4-15-10-26-8-7-24(29)21-19(6-5-16(11-27)22(21)31-3)25-23(24)20(26)9-18(15)17(12-30-2)13-32-14-28/h5-6,12,14-15,18,20,27,29H,4,7-11,13H2,1-3H3/t15-,18+,20+,24+/m1/s1
InChIKeyLNNIODNTFLQXBF-LYBYTVLUSA-N
XLogP2.28
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The IUPAC name of [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (CID 123720508) is [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.
What is the SMILES notation for [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The canonical SMILES for [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(CO)c(OC)c43)[C@@H]2C[C@@H]1C(=COC)COC=O.
What is the InChIKey of [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The InChIKey is LNNIODNTFLQXBF-LYBYTVLUSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-4-15-10-26-8-7-24(29)21-19(6-5-16(11-27)22(21)31-3)25-23(24)20(26)9-18(15)17(12-30-2)13-32-14-28/h5-6,12,14-15,18,20,27,29H,4,7-11,13H2,1-3H3/t15-,18+,20+,24+/m1/s1.
What are the key properties of [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate has a molecular weight of 444.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is sourced from PubChem (CID 123720508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).