(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

C22H28N2O5 — CID 24870966

IUPAC(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESCOc1ccc2c(c1)=NC1C=2CCN2C[C@H]3C[C@@H](O)[C@H](OC)[C@@H](C(=O)O)[C@H]3C[C@H]12
InChIInChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-21,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,20?,21+/m1/s1
InChIKeyDYYPZQNEQHEBND-LBSCTUCOSA-N
MW400.48 g/mol
LogP0.04
Rot. Bonds3

About (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (PubChem CID 24870966) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.

Molecular Properties

Compound Name(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
PubChem CID24870966
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESCOc1ccc2c(c1)=NC1C=2CCN2C[C@H]3C[C@@H](O)[C@H](OC)[C@@H](C(=O)O)[C@H]3C[C@H]12
InChIInChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-21,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,20?,21+/m1/s1
InChIKeyDYYPZQNEQHEBND-LBSCTUCOSA-N
XLogP0.04
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The IUPAC name of (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (CID 24870966) is (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.
What is the SMILES notation for (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The canonical SMILES for (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is COc1ccc2c(c1)=NC1C=2CCN2C[C@H]3C[C@@H](O)[C@H](OC)[C@@H](C(=O)O)[C@H]3C[C@H]12.
What is the InChIKey of (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The InChIKey is DYYPZQNEQHEBND-LBSCTUCOSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-21,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,20?,21+/m1/s1.
What are the key properties of (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is sourced from PubChem (CID 24870966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).