(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol

C20H28N2O2 — CID 142985137

IUPAC(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
SMILESCC12Cc3cn[nH]c3C=C1CCC1C2C(O)CC2(C)C1CC[C@H]2O
InChIInChI=1S/C20H28N2O2/c1-19-8-11-10-21-22-15(11)7-12(19)3-4-13-14-5-6-17(24)20(14,2)9-16(23)18(13)19/h7,10,13-14,16-18,23-24H,3-6,8-9H2,1-2H3,(H,21,22)/t13?,14?,16?,17-,18?,19?,20?/m1/s1
InChIKeyBGEHDDLPVRJZIR-SLXHYUKOSA-N
MW328.46 g/mol
LogP2.92
Rot. Bonds

About (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol

(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol (PubChem CID 142985137) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol.

Molecular Properties

Compound Name(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
PubChem CID142985137
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
SMILESCC12Cc3cn[nH]c3C=C1CCC1C2C(O)CC2(C)C1CC[C@H]2O
InChIInChI=1S/C20H28N2O2/c1-19-8-11-10-21-22-15(11)7-12(19)3-4-13-14-5-6-17(24)20(14,2)9-16(23)18(13)19/h7,10,13-14,16-18,23-24H,3-6,8-9H2,1-2H3,(H,21,22)/t13?,14?,16?,17-,18?,19?,20?/m1/s1
InChIKeyBGEHDDLPVRJZIR-SLXHYUKOSA-N
XLogP2.92
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol with MolForge

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Related Compounds

(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
CID 142968528
3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
CID 91570861
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697
S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 91804527
(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate
CID 68750613
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966

Frequently Asked Questions

What is the IUPAC name of (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol?
The IUPAC name of (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol (CID 142985137) is (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol.
What is the SMILES notation for (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol?
The canonical SMILES for (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol is CC12Cc3cn[nH]c3C=C1CCC1C2C(O)CC2(C)C1CC[C@H]2O.
What is the InChIKey of (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol?
The InChIKey is BGEHDDLPVRJZIR-SLXHYUKOSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19-8-11-10-21-22-15(11)7-12(19)3-4-13-14-5-6-17(24)20(14,2)9-16(23)18(13)19/h7,10,13-14,16-18,23-24H,3-6,8-9H2,1-2H3,(H,21,22)/t13?,14?,16?,17-,18?,19?,20?/m1/s1.
What are the key properties of (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol?
(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol has a molecular weight of 328.46 g/mol, XLogP of 2.92, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol is sourced from PubChem (CID 142985137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).