(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile

C21H26INO2 — CID 10366543

IUPAC(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
SMILESC[C@]12CCC3C4CCC(=O)C=C4CC(C#N)C3C1CC[C@@]2(O)/C=C\I
InChIInChI=1S/C21H26INO2/c1-20-6-4-17-16-3-2-15(24)11-13(16)10-14(12-23)19(17)18(20)5-7-21(20,25)8-9-22/h8-9,11,14,16-19,25H,2-7,10H2,1H3/b9-8-/t14?,16?,17?,18?,19?,20-,21+/m0/s1
InChIKeyXTVOBGGWKRBOIS-MZQIAPAVSA-N
MW451.35 g/mol
LogP4.56
Rot. Bonds1

About (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile

(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile (PubChem CID 10366543) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile.

Molecular Properties

Compound Name(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
PubChem CID10366543
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
SMILESC[C@]12CCC3C4CCC(=O)C=C4CC(C#N)C3C1CC[C@@]2(O)/C=C\I
InChIInChI=1S/C21H26INO2/c1-20-6-4-17-16-3-2-15(24)11-13(16)10-14(12-23)19(17)18(20)5-7-21(20,25)8-9-22/h8-9,11,14,16-19,25H,2-7,10H2,1H3/b9-8-/t14?,16?,17?,18?,19?,20-,21+/m0/s1
InChIKeyXTVOBGGWKRBOIS-MZQIAPAVSA-N
XLogP4.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile with MolForge

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Related Compounds

(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11316899
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-(125I)iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11190132
(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 90679210
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
2-[(1R,4aS,4bR,5R,10aR,10bS,12aS)-2-chloro-1-hydroxy-5,12a-dimethyl-8-oxo-4a,4b,5,6,9,10,10a,10b,11,12-decahydro-4H-chrysen-1-yl]acetonitrile
CID 11516300
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid
CID 164781814
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647

Frequently Asked Questions

What is the IUPAC name of (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile?
The IUPAC name of (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile (CID 10366543) is (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile.
What is the SMILES notation for (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile?
The canonical SMILES for (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile is C[C@]12CCC3C4CCC(=O)C=C4CC(C#N)C3C1CC[C@@]2(O)/C=C\I.
What is the InChIKey of (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile?
The InChIKey is XTVOBGGWKRBOIS-MZQIAPAVSA-N. The full InChI is InChI=1S/C21H26INO2/c1-20-6-4-17-16-3-2-15(24)11-13(16)10-14(12-23)19(17)18(20)5-7-21(20,25)8-9-22/h8-9,11,14,16-19,25H,2-7,10H2,1H3/b9-8-/t14?,16?,17?,18?,19?,20-,21+/m0/s1.
What are the key properties of (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile?
(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile has a molecular weight of 451.35 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile is sourced from PubChem (CID 10366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).