(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

C27H34N4O2 — CID 25141782

IUPAC(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
SMILESO=C(NCCCn1cccc1)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H34N4O2/c32-24-9-8-18-17-31-15-10-20-19-6-1-2-7-22(19)29-26(20)23(31)16-21(18)25(24)27(33)28-11-5-14-30-12-3-4-13-30/h1-4,6-7,12-13,18,21,23-25,29,32H,5,8-11,14-17H2,(H,28,33)/t18-,21-,23-,24-,25?/m0/s1
InChIKeyIECGHNOORFXHJZ-SECGUCFFSA-N
MW446.60 g/mol
LogP3.48
Rot. Bonds5

About (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide

(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (PubChem CID 25141782) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.

Molecular Properties

Compound Name(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
PubChem CID25141782
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
SMILESO=C(NCCCn1cccc1)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H34N4O2/c32-24-9-8-18-17-31-15-10-20-19-6-1-2-7-22(19)29-26(20)23(31)16-21(18)25(24)27(33)28-11-5-14-30-12-3-4-13-30/h1-4,6-7,12-13,18,21,23-25,29,32H,5,8-11,14-17H2,(H,28,33)/t18-,21-,23-,24-,25?/m0/s1
InChIKeyIECGHNOORFXHJZ-SECGUCFFSA-N
XLogP3.48
TPSA73.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide with MolForge

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Related Compounds

(1S,15R,18S,20S)-N-[3-(3-benzyl-2-oxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
CID 25141903
(1S,15R,18S,20S)-N-[3-(3-benzyl-2,5-dioxoimidazolidin-1-yl)propyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
CID 25141904
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736837
benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 69231611
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288

Frequently Asked Questions

What is the IUPAC name of (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?
The IUPAC name of (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide (CID 25141782) is (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide.
What is the SMILES notation for (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?
The canonical SMILES for (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is O=C(NCCCn1cccc1)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?
The InChIKey is IECGHNOORFXHJZ-SECGUCFFSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-24-9-8-18-17-31-15-10-20-19-6-1-2-7-22(19)29-26(20)23(31)16-21(18)25(24)27(33)28-11-5-14-30-12-3-4-13-30/h1-4,6-7,12-13,18,21,23-25,29,32H,5,8-11,14-17H2,(H,28,33)/t18-,21-,23-,24-,25?/m0/s1.
What are the key properties of (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide?
(1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,18S,20S)-18-hydroxy-N-(3-pyrrol-1-ylpropyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide is sourced from PubChem (CID 25141782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).