(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C21H34N2O2 — CID 123611387

IUPAC(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILES[H]/N=N/C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C21H34N2O2/c1-12(23-22)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(25)11-21(16,17)3/h4,12,14-19,22,24-25H,5-11H2,1-3H3/b23-22+/t12?,14-,15?,16+,17?,18?,19?,20-,21+/m0/s1
InChIKeyXBADFHCMCUSAFP-ZCNFNCNLSA-N
MW346.52 g/mol
LogP4.32
Rot. Bonds2

About (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 123611387) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
PubChem CID123611387
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILES[H]/N=N/C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C21H34N2O2/c1-12(23-22)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(25)11-21(16,17)3/h4,12,14-19,22,24-25H,5-11H2,1-3H3/b23-22+/t12?,14-,15?,16+,17?,18?,19?,20-,21+/m0/s1
InChIKeyXBADFHCMCUSAFP-ZCNFNCNLSA-N
XLogP4.32
TPSA76.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol with MolForge

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Related Compounds

(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 162853728
(3S,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 57154075
(3S,8S,9S,10R,11S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439260
(3S,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439254
(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 134424998
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162968203
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
(3R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921915
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102504580

Frequently Asked Questions

What is the IUPAC name of (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 123611387) is (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is [H]/N=N/C(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is XBADFHCMCUSAFP-ZCNFNCNLSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-12(23-22)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(25)11-21(16,17)3/h4,12,14-19,22,24-25H,5-11H2,1-3H3/b23-22+/t12?,14-,15?,16+,17?,18?,19?,20-,21+/m0/s1.
What are the key properties of (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 346.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 123611387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).